1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-1-chloro-3-[(4-chlorophenyl)methylideneamino]propan-2-ol

2.1.2 InChI

InChI=1S/C10H11Cl2NO/c11-5-10(14)7-13-6-8-1-3-9(12)4-2-8/h1-4,6,10,14H,5,7H2/t10-/m1/s1

2.1.3 InChI Key

LFVZLCKHDSVJFP-SNVBAGLBSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C=NCC(CCl)O)Cl

2.1.5 Isomeric SMILES

C1=CC(=CC=C1C=NC[C@@H](CCl)O)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl2271628

2. Schembl14717604

3. Cs-0369853

4. E82733

2.3 Create Date

2008-04-07

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₁Cl₂NO
Molecular Weight	232.10 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	231.0217694 g/mol
Monoisotopic Mass	231.0217694 g/mol
Topological Polar Surface Area	32.6 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	179
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 1345879-87-9