2-(aminomethyl)-6-bromo-3-fluorobenzonitrile

C8H6BrFN2 — CID 171013972

IUPAC2-(aminomethyl)-6-bromo-3-fluorobenzonitrile
SMILESN#Cc1c(Br)ccc(F)c1CN
InChIInChI=1S/C8H6BrFN2/c9-7-1-2-8(10)6(4-12)5(7)3-11/h1-2H,4,12H2
InChIKeyKGEABXNSDPUNOQ-UHFFFAOYSA-N
MW229.05 g/mol
LogP1.92
Rot. Bonds1

About 2-(aminomethyl)-6-bromo-3-fluorobenzonitrile

2-(aminomethyl)-6-bromo-3-fluorobenzonitrile (PubChem CID 171013972) has the molecular formula C8H6BrFN2 and a molecular weight of 229.05 g/mol. Its IUPAC name is 2-(aminomethyl)-6-bromo-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-(aminomethyl)-6-bromo-3-fluorobenzonitrile
PubChem CID171013972
Molecular FormulaC8H6BrFN2
Molecular Weight229.05 g/mol
Exact Mass227.97
IUPAC Name2-(aminomethyl)-6-bromo-3-fluorobenzonitrile
SMILESN#Cc1c(Br)ccc(F)c1CN
InChIInChI=1S/C8H6BrFN2/c9-7-1-2-8(10)6(4-12)5(7)3-11/h1-2H,4,12H2
InChIKeyKGEABXNSDPUNOQ-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(aminomethyl)-6-bromo-3-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(aminomethyl)-3,6-difluorobenzonitrile
CID 118991249
3,6-dibromo-2-fluorobenzonitrile
CID 50997948
(2-bromo-3,6-difluorophenyl)methanamine
CID 124707320
4-(aminomethyl)-3-bromo-5-fluorobenzonitrile
CID 171014445
2-amino-3-[4-amino-3-(aminomethyl)-2-bromophenyl]-6-bromobenzonitrile
CID 171497313
3-bromo-6-fluoro-2-(trifluoromethyl)benzonitrile
CID 131335396
4-bromo-3-cyano-2-ethylbenzoic acid
CID 118849833
2-(3-bromo-6-fluoro-2-hydroxyphenyl)acetonitrile
CID 84793424
4-(aminomethyl)-2-bromo-5-(difluoromethyl)pyridine-3-carbonitrile
CID 118829842
3-(3-bromo-2,6-difluorophenyl)-2-fluoropropan-1-amine
CID 106273471
(3,6-difluoro-2-iodophenyl)methanamine
CID 171014963
2,6-dibromobenzonitrile
CID 12683209

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-bromo-3-fluorobenzonitrile?
The IUPAC name of 2-(aminomethyl)-6-bromo-3-fluorobenzonitrile (CID 171013972) is 2-(aminomethyl)-6-bromo-3-fluorobenzonitrile.
What is the SMILES notation for 2-(aminomethyl)-6-bromo-3-fluorobenzonitrile?
The canonical SMILES for 2-(aminomethyl)-6-bromo-3-fluorobenzonitrile is N#Cc1c(Br)ccc(F)c1CN.
What is the InChIKey of 2-(aminomethyl)-6-bromo-3-fluorobenzonitrile?
The InChIKey is KGEABXNSDPUNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFN2/c9-7-1-2-8(10)6(4-12)5(7)3-11/h1-2H,4,12H2.
What are the key properties of 2-(aminomethyl)-6-bromo-3-fluorobenzonitrile?
2-(aminomethyl)-6-bromo-3-fluorobenzonitrile has a molecular weight of 229.05 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-bromo-3-fluorobenzonitrile is sourced from PubChem (CID 171013972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).