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CAS 690664-20-1

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CHEMISTRY

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Chemistry

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Also known as: 690664-20-1, Methyl (e)-3-(2-amino-3-fluorophenyl)acrylate, Schembl2149382, Methyl (2e)-3-(2-amino-3-fluorophenyl)prop-2-enoate

Molecular Formula

C₁₀H₁₀FNO₂

Molecular Weight

195.19 g/mol

InChI Key

QSQJNLFKFYTKST-AATRIKPKSA-N

CAS 690664-20-1

1 2D Structure

CAS 690664-20-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (E)-3-(2-amino-3-fluorophenyl)prop-2-enoate

2.1.2 InChI

InChI=1S/C10H10FNO2/c1-14-9(13)6-5-7-3-2-4-8(11)10(7)12/h2-6H,12H2,1H3/b6-5+

2.1.3 InChI Key

QSQJNLFKFYTKST-AATRIKPKSA-N

2.1.4 Canonical SMILES

COC(=O)C=CC1=C(C(=CC=C1)F)N

2.1.5 Isomeric SMILES

COC(=O)/C=C/C1=C(C(=CC=C1)F)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 690664-20-1

2. Methyl (e)-3-(2-amino-3-fluorophenyl)acrylate

3. Schembl2149382

4. Methyl (2e)-3-(2-amino-3-fluorophenyl)prop-2-enoate

2.3 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₀FNO₂
Molecular Weight	195.19 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	52.3
Heavy Atom Count	14
Formal Charge	0
Complexity	230
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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