(2S)-2-amino-2-(4-bromo-3-chlorophenyl)acetonitrile

C8H6BrClN2 — CID 131057211

IUPAC(2S)-2-amino-2-(4-bromo-3-chlorophenyl)acetonitrile
SMILESN#C[C@@H](N)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C8H6BrClN2/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-3,8H,12H2/t8-/m1/s1
InChIKeyGNCCZUXCXIHTSG-MRVPVSSYSA-N
MW245.51 g/mol
LogP2.63
Rot. Bonds1

About (2S)-2-amino-2-(4-bromo-3-chlorophenyl)acetonitrile

(2S)-2-amino-2-(4-bromo-3-chlorophenyl)acetonitrile (PubChem CID 131057211) has the molecular formula C8H6BrClN2 and a molecular weight of 245.51 g/mol. Its IUPAC name is (2S)-2-amino-2-(4-bromo-3-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-amino-2-(4-bromo-3-chlorophenyl)acetonitrile
PubChem CID131057211
Molecular FormulaC8H6BrClN2
Molecular Weight245.51 g/mol
Exact Mass243.94
IUPAC Name(2S)-2-amino-2-(4-bromo-3-chlorophenyl)acetonitrile
SMILESN#C[C@@H](N)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C8H6BrClN2/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-3,8H,12H2/t8-/m1/s1
InChIKeyGNCCZUXCXIHTSG-MRVPVSSYSA-N
XLogP2.63
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082276
(2S)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082279
(2R)-2-amino-2-(4-bromo-3-fluorophenyl)acetonitrile
CID 130055048
2-amino-2-(3-bromo-4-fluorophenyl)acetonitrile
CID 16787208
(2S)-2-amino-2-(4-chloro-3-methylphenyl)acetonitrile
CID 130685286
(1R)-1-(4-bromo-3-chlorophenyl)propan-1-amine
CID 130699468
(1R)-1-(4-bromo-3-chlorophenyl)ethane-1,2-diamine
CID 130673316
2-amino-2-(4-bromo-3-nitrophenyl)acetonitrile
CID 130060051
2-amino-2-(4-bromo-3-chlorophenyl)ethanol
CID 77130463
1-bromo-2-chloro-4-propan-2-ylbenzene
CID 20739733
(4-bromo-3-chlorophenyl)-cyclobutylmethanamine
CID 112630976
(4-bromo-3-chlorophenyl)-(3-chloro-4-methylphenyl)methanol
CID 107562230

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(4-bromo-3-chlorophenyl)acetonitrile?
The IUPAC name of (2S)-2-amino-2-(4-bromo-3-chlorophenyl)acetonitrile (CID 131057211) is (2S)-2-amino-2-(4-bromo-3-chlorophenyl)acetonitrile.
What is the SMILES notation for (2S)-2-amino-2-(4-bromo-3-chlorophenyl)acetonitrile?
The canonical SMILES for (2S)-2-amino-2-(4-bromo-3-chlorophenyl)acetonitrile is N#C[C@@H](N)c1ccc(Br)c(Cl)c1.
What is the InChIKey of (2S)-2-amino-2-(4-bromo-3-chlorophenyl)acetonitrile?
The InChIKey is GNCCZUXCXIHTSG-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H6BrClN2/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-3,8H,12H2/t8-/m1/s1.
What are the key properties of (2S)-2-amino-2-(4-bromo-3-chlorophenyl)acetonitrile?
(2S)-2-amino-2-(4-bromo-3-chlorophenyl)acetonitrile has a molecular weight of 245.51 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(4-bromo-3-chlorophenyl)acetonitrile is sourced from PubChem (CID 131057211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).