2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile

C12H11BrFN3 — CID 107532959

IUPAC2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile
SMILESCC(C#N)CN(C)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C12H11BrFN3/c1-8(5-15)7-17(2)10-4-3-9(6-16)11(13)12(10)14/h3-4,8H,7H2,1-2H3
InChIKeyLCTQWTPNJRRHAV-UHFFFAOYSA-N
MW296.14 g/mol
LogP3.06
Rot. Bonds3

About 2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile

2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile (PubChem CID 107532959) has the molecular formula C12H11BrFN3 and a molecular weight of 296.14 g/mol. Its IUPAC name is 2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile
PubChem CID107532959
Molecular FormulaC12H11BrFN3
Molecular Weight296.14 g/mol
Exact Mass295.01
IUPAC Name2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile
SMILESCC(C#N)CN(C)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C12H11BrFN3/c1-8(5-15)7-17(2)10-4-3-9(6-16)11(13)12(10)14/h3-4,8H,7H2,1-2H3
InChIKeyLCTQWTPNJRRHAV-UHFFFAOYSA-N
XLogP3.06
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile
CID 107537764
2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile
CID 107533315
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile
CID 107533490
2-[2-cyanopropyl(methyl)amino]benzonitrile
CID 60966613
2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile
CID 107534032
2-bromo-3-fluoro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 107533663
3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile
CID 54949151
2-bromo-3-fluoro-4-[propan-2-yl(prop-2-enyl)amino]benzonitrile
CID 107533919
2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile
CID 107532974
2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzonitrile
CID 107533248
2-bromo-4-[(3-chlorophenyl)methyl-methylamino]-3-fluorobenzonitrile
CID 107533312
2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 107533332

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile (CID 107532959) is 2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile is CC(C#N)CN(C)c1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile?
The InChIKey is LCTQWTPNJRRHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3/c1-8(5-15)7-17(2)10-4-3-9(6-16)11(13)12(10)14/h3-4,8H,7H2,1-2H3.
What are the key properties of 2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile?
2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile has a molecular weight of 296.14 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile is sourced from PubChem (CID 107532959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).