2-bromo-3-fluoro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile

C16H13BrF2N2 — CID 107533639

IUPAC2-bromo-3-fluoro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile
SMILESCC(c1ccccc1F)N(C)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C16H13BrF2N2/c1-10(12-5-3-4-6-13(12)18)21(2)14-8-7-11(9-20)15(17)16(14)19/h3-8,10H,1-2H3
InChIKeyGTMJWHDKYCTFRB-UHFFFAOYSA-N
MW351.19 g/mol
LogP4.80
Rot. Bonds3

About 2-bromo-3-fluoro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile

2-bromo-3-fluoro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile (PubChem CID 107533639) has the molecular formula C16H13BrF2N2 and a molecular weight of 351.19 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile
PubChem CID107533639
Molecular FormulaC16H13BrF2N2
Molecular Weight351.19 g/mol
Exact Mass350.02
IUPAC Name2-bromo-3-fluoro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile
SMILESCC(c1ccccc1F)N(C)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C16H13BrF2N2/c1-10(12-5-3-4-6-13(12)18)21(2)14-8-7-11(9-20)15(17)16(14)19/h3-8,10H,1-2H3
InChIKeyGTMJWHDKYCTFRB-UHFFFAOYSA-N
XLogP4.80
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-bromo-3-fluoro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile 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

4-(aminomethyl)-3-bromo-2-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-methylaniline
CID 107532357
2-bromo-6-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile
CID 114880995
2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile
CID 107532974
2-[1-(2-fluorophenyl)ethyl-methylamino]-3-methylbenzonitrile
CID 107106853
2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile
CID 107532959
(1S)-1-[3-bromo-4-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanol
CID 78938511
4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile
CID 107537764
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile
CID 107533490
4-chloro-1-N-[1-(2-fluorophenyl)ethyl]-1-N-methylbenzene-1,2-diamine
CID 62980215
4-(chloromethyl)-N-[1-(2-fluorophenyl)ethyl]-N,2-dimethylaniline
CID 63567303
2-bromo-3-fluoro-4-[propan-2-yl(prop-2-enyl)amino]benzonitrile
CID 107533919
2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile
CID 107534032

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile (CID 107533639) is 2-bromo-3-fluoro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile is CC(c1ccccc1F)N(C)c1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile?
The InChIKey is GTMJWHDKYCTFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2N2/c1-10(12-5-3-4-6-13(12)18)21(2)14-8-7-11(9-20)15(17)16(14)19/h3-8,10H,1-2H3.
What are the key properties of 2-bromo-3-fluoro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile?
2-bromo-3-fluoro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile has a molecular weight of 351.19 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile is sourced from PubChem (CID 107533639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).