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

C8H6BrFN2 — CID 131368314

IUPAC2-(3-amino-4-bromo-2-fluorophenyl)acetonitrile
SMILESN#CCc1ccc(Br)c(N)c1F
InChIInChI=1S/C8H6BrFN2/c9-6-2-1-5(3-4-11)7(10)8(6)12/h1-2H,3,12H2
InChIKeyFHWDDPZYUHTNAJ-UHFFFAOYSA-N
MW229.05 g/mol
LogP2.24
Rot. Bonds1

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

2-(3-amino-4-bromo-2-fluorophenyl)acetonitrile (PubChem CID 131368314) has the molecular formula C8H6BrFN2 and a molecular weight of 229.05 g/mol. Its IUPAC name is 2-(3-amino-4-bromo-2-fluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-amino-4-bromo-2-fluorophenyl)acetonitrile
PubChem CID131368314
Molecular FormulaC8H6BrFN2
Molecular Weight229.05 g/mol
Exact Mass227.97
IUPAC Name2-(3-amino-4-bromo-2-fluorophenyl)acetonitrile
SMILESN#CCc1ccc(Br)c(N)c1F
InChIInChI=1S/C8H6BrFN2/c9-6-2-1-5(3-4-11)7(10)8(6)12/h1-2H,3,12H2
InChIKeyFHWDDPZYUHTNAJ-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3-amino-4-bromo-2-chlorophenyl)acetonitrile
CID 131321805
3-amino-4-bromo-2-fluorobenzonitrile
CID 162341586
2-(3-bromo-2-fluoro-4-hydroxyphenyl)acetonitrile
CID 84793427
2-(2-bromo-3-fluoro-4-methylphenyl)acetonitrile
CID 84792026
(2-amino-4-bromo-3-fluorophenyl)methanol
CID 150043826
2-(4-amino-2-fluoro-3-nitrophenyl)acetonitrile
CID 131333863
2-[3,6-dibromo-2-(cyanomethyl)phenyl]acetonitrile
CID 153406802
2-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)acetonitrile
CID 84802980
2-(3-bromo-2-fluoro-6-iodophenyl)acetonitrile
CID 131100566
2-[3-bromo-2-(bromomethyl)-4-fluorophenyl]acetonitrile
CID 130820715
2-(2,4-dichloro-3-fluorophenyl)acetonitrile
CID 119020930
2-(2-bromo-5-methylphenyl)acetonitrile
CID 59396519

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-bromo-2-fluorophenyl)acetonitrile?
The IUPAC name of 2-(3-amino-4-bromo-2-fluorophenyl)acetonitrile (CID 131368314) is 2-(3-amino-4-bromo-2-fluorophenyl)acetonitrile.
What is the SMILES notation for 2-(3-amino-4-bromo-2-fluorophenyl)acetonitrile?
The canonical SMILES for 2-(3-amino-4-bromo-2-fluorophenyl)acetonitrile is N#CCc1ccc(Br)c(N)c1F.
What is the InChIKey of 2-(3-amino-4-bromo-2-fluorophenyl)acetonitrile?
The InChIKey is FHWDDPZYUHTNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFN2/c9-6-2-1-5(3-4-11)7(10)8(6)12/h1-2H,3,12H2.
What are the key properties of 2-(3-amino-4-bromo-2-fluorophenyl)acetonitrile?
2-(3-amino-4-bromo-2-fluorophenyl)acetonitrile has a molecular weight of 229.05 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-bromo-2-fluorophenyl)acetonitrile is sourced from PubChem (CID 131368314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).