2-bromo-4-[(3-chlorophenyl)methyl-methylamino]-3-fluorobenzonitrile

C15H11BrClFN2 — CID 107533312

IUPAC2-bromo-4-[(3-chlorophenyl)methyl-methylamino]-3-fluorobenzonitrile
SMILESCN(Cc1cccc(Cl)c1)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C15H11BrClFN2/c1-20(9-10-3-2-4-12(17)7-10)13-6-5-11(8-19)14(16)15(13)18/h2-7H,9H2,1H3
InChIKeySSPGUFHFTBJWOJ-UHFFFAOYSA-N
MW353.62 g/mol
LogP4.75
Rot. Bonds3

About 2-bromo-4-[(3-chlorophenyl)methyl-methylamino]-3-fluorobenzonitrile

2-bromo-4-[(3-chlorophenyl)methyl-methylamino]-3-fluorobenzonitrile (PubChem CID 107533312) has the molecular formula C15H11BrClFN2 and a molecular weight of 353.62 g/mol. Its IUPAC name is 2-bromo-4-[(3-chlorophenyl)methyl-methylamino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(3-chlorophenyl)methyl-methylamino]-3-fluorobenzonitrile
PubChem CID107533312
Molecular FormulaC15H11BrClFN2
Molecular Weight353.62 g/mol
Exact Mass351.98
IUPAC Name2-bromo-4-[(3-chlorophenyl)methyl-methylamino]-3-fluorobenzonitrile
SMILESCN(Cc1cccc(Cl)c1)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C15H11BrClFN2/c1-20(9-10-3-2-4-12(17)7-10)13-6-5-11(8-19)14(16)15(13)18/h2-7H,9H2,1H3
InChIKeySSPGUFHFTBJWOJ-UHFFFAOYSA-N
XLogP4.75
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.62
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(aminomethyl)-3-bromo-N-[(3-chlorophenyl)methyl]-2-fluoro-N-methylaniline
CID 107532224
2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile
CID 107533315
2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzonitrile
CID 107533248
2-amino-3-[(3-chlorophenyl)methyl-methylamino]benzonitrile
CID 104716421
2-[benzyl(methyl)amino]-4-chlorobenzonitrile
CID 55180617
4-[(4-bromophenyl)methyl-methylamino]-2,3-difluorobenzonitrile
CID 107933447
4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile
CID 107537764
2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile
CID 107532959
[4-[(3-chlorophenyl)methyl-methylamino]-3-fluorophenyl]methanol
CID 61417217
3-bromo-4-[(3-chlorophenyl)methyl-methylamino]benzoic acid
CID 82800905
2-bromo-3-fluoro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 107533663
3-[(3-chlorophenyl)methyl-methylamino]benzonitrile
CID 55152648

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3-chlorophenyl)methyl-methylamino]-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-[(3-chlorophenyl)methyl-methylamino]-3-fluorobenzonitrile (CID 107533312) is 2-bromo-4-[(3-chlorophenyl)methyl-methylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-[(3-chlorophenyl)methyl-methylamino]-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-[(3-chlorophenyl)methyl-methylamino]-3-fluorobenzonitrile is CN(Cc1cccc(Cl)c1)c1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-4-[(3-chlorophenyl)methyl-methylamino]-3-fluorobenzonitrile?
The InChIKey is SSPGUFHFTBJWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClFN2/c1-20(9-10-3-2-4-12(17)7-10)13-6-5-11(8-19)14(16)15(13)18/h2-7H,9H2,1H3.
What are the key properties of 2-bromo-4-[(3-chlorophenyl)methyl-methylamino]-3-fluorobenzonitrile?
2-bromo-4-[(3-chlorophenyl)methyl-methylamino]-3-fluorobenzonitrile has a molecular weight of 353.62 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3-chlorophenyl)methyl-methylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 107533312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).