1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-(4-bromophenyl)piperidine

2.1.2 InChI

InChI=1S/C11H14BrN/c12-11-5-3-9(4-6-11)10-2-1-7-13-8-10/h3-6,10,13H,1-2,7-8H2/t10-/m1/s1

2.1.3 InChI Key

SZTZMTODFHPUHI-SNVBAGLBSA-N

2.1.4 Canonical SMILES

C1CC(CNC1)C2=CC=C(C=C2)Br

2.1.5 Isomeric SMILES

C1C[C@H](CNC1)C2=CC=C(C=C2)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1335523-82-4

2. (3s)-3-(4-bromophenyl)piperidine

3. Schembl15777910

4. Amy25414

5. Mfcd20451701

6. As-60640

7. Cs-0059682

8. W17648

9. A856277

2.3 Create Date

2015-01-05

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₄BrN
Molecular Weight	240.14 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	12
Heavy Atom Count	13
Formal Charge	0
Complexity	152
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 1335523-82-4