2-amino-2-(3-bromo-4-fluorophenyl)acetonitrile

C8H6BrFN2 — CID 16787208

IUPAC2-amino-2-(3-bromo-4-fluorophenyl)acetonitrile
SMILESN#CC(N)c1ccc(F)c(Br)c1
InChIInChI=1S/C8H6BrFN2/c9-6-3-5(8(12)4-11)1-2-7(6)10/h1-3,8H,12H2
InChIKeyKSCCJMSARZIIMY-UHFFFAOYSA-N
MW229.05 g/mol
LogP2.11
Rot. Bonds1

About 2-amino-2-(3-bromo-4-fluorophenyl)acetonitrile

2-amino-2-(3-bromo-4-fluorophenyl)acetonitrile (PubChem CID 16787208) has the molecular formula C8H6BrFN2 and a molecular weight of 229.05 g/mol. Its IUPAC name is 2-amino-2-(3-bromo-4-fluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-amino-2-(3-bromo-4-fluorophenyl)acetonitrile
PubChem CID16787208
Molecular FormulaC8H6BrFN2
Molecular Weight229.05 g/mol
Exact Mass227.97
IUPAC Name2-amino-2-(3-bromo-4-fluorophenyl)acetonitrile
SMILESN#CC(N)c1ccc(F)c(Br)c1
InChIInChI=1S/C8H6BrFN2/c9-6-3-5(8(12)4-11)1-2-7(6)10/h1-3,8H,12H2
InChIKeyKSCCJMSARZIIMY-UHFFFAOYSA-N
XLogP2.11
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.05
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-2-(4-bromo-3-fluorophenyl)acetonitrile
CID 130055048
(3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride
CID 171259873
(2S)-2-amino-2-(4-bromo-3-chlorophenyl)acetonitrile
CID 131057211
(2R)-2-amino-2-(4-fluoro-3-methoxyphenyl)acetonitrile
CID 130723637
2-[(3-bromo-4-fluorophenyl)-hydroxymethyl]butanenitrile
CID 79137352
2-bromo-1-fluoro-4-(1-fluoroethyl)benzene
CID 84686324
2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile
CID 43115216
(1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79020953
(1R)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79021010
(1S,2S)-1-(3-bromo-4-fluorophenyl)butane-1,2-diamine
CID 130863016
1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79016413
(1S)-1-(3-bromo-4-fluorophenyl)pentan-1-amine
CID 146013246

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-bromo-4-fluorophenyl)acetonitrile?
The IUPAC name of 2-amino-2-(3-bromo-4-fluorophenyl)acetonitrile (CID 16787208) is 2-amino-2-(3-bromo-4-fluorophenyl)acetonitrile.
What is the SMILES notation for 2-amino-2-(3-bromo-4-fluorophenyl)acetonitrile?
The canonical SMILES for 2-amino-2-(3-bromo-4-fluorophenyl)acetonitrile is N#CC(N)c1ccc(F)c(Br)c1.
What is the InChIKey of 2-amino-2-(3-bromo-4-fluorophenyl)acetonitrile?
The InChIKey is KSCCJMSARZIIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFN2/c9-6-3-5(8(12)4-11)1-2-7(6)10/h1-3,8H,12H2.
What are the key properties of 2-amino-2-(3-bromo-4-fluorophenyl)acetonitrile?
2-amino-2-(3-bromo-4-fluorophenyl)acetonitrile has a molecular weight of 229.05 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-bromo-4-fluorophenyl)acetonitrile is sourced from PubChem (CID 16787208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).