4-[(4-bromophenyl)methyl-methylamino]-2,3-difluorobenzonitrile

C15H11BrF2N2 — CID 107933447

IUPAC4-[(4-bromophenyl)methyl-methylamino]-2,3-difluorobenzonitrile
SMILESCN(Cc1ccc(Br)cc1)c1ccc(C#N)c(F)c1F
InChIInChI=1S/C15H11BrF2N2/c1-20(9-10-2-5-12(16)6-3-10)13-7-4-11(8-19)14(17)15(13)18/h2-7H,9H2,1H3
InChIKeyJBFPBLUSXVDZQO-UHFFFAOYSA-N
MW337.17 g/mol
LogP4.24
Rot. Bonds3

About 4-[(4-bromophenyl)methyl-methylamino]-2,3-difluorobenzonitrile

4-[(4-bromophenyl)methyl-methylamino]-2,3-difluorobenzonitrile (PubChem CID 107933447) has the molecular formula C15H11BrF2N2 and a molecular weight of 337.17 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl-methylamino]-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl-methylamino]-2,3-difluorobenzonitrile
PubChem CID107933447
Molecular FormulaC15H11BrF2N2
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name4-[(4-bromophenyl)methyl-methylamino]-2,3-difluorobenzonitrile
SMILESCN(Cc1ccc(Br)cc1)c1ccc(C#N)c(F)c1F
InChIInChI=1S/C15H11BrF2N2/c1-20(9-10-2-5-12(16)6-3-10)13-7-4-11(8-19)14(17)15(13)18/h2-7H,9H2,1H3
InChIKeyJBFPBLUSXVDZQO-UHFFFAOYSA-N
XLogP4.24
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile
CID 107533315
2,3-difluoro-4-[methyl(thiophen-2-ylmethyl)amino]benzonitrile
CID 107933368
4-[cyclopropylmethyl(methyl)amino]-2,3-difluorobenzonitrile
CID 107933424
3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile
CID 61415342
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-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile
CID 107532959
2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile
CID 63673135
2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile
CID 81299238
2-bromo-4-[(4-chlorophenyl)methyl-methylamino]benzonitrile
CID 107276025
4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile
CID 107537764
4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-2,3-difluorobenzonitrile
CID 107933828

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl-methylamino]-2,3-difluorobenzonitrile?
The IUPAC name of 4-[(4-bromophenyl)methyl-methylamino]-2,3-difluorobenzonitrile (CID 107933447) is 4-[(4-bromophenyl)methyl-methylamino]-2,3-difluorobenzonitrile.
What is the SMILES notation for 4-[(4-bromophenyl)methyl-methylamino]-2,3-difluorobenzonitrile?
The canonical SMILES for 4-[(4-bromophenyl)methyl-methylamino]-2,3-difluorobenzonitrile is CN(Cc1ccc(Br)cc1)c1ccc(C#N)c(F)c1F.
What is the InChIKey of 4-[(4-bromophenyl)methyl-methylamino]-2,3-difluorobenzonitrile?
The InChIKey is JBFPBLUSXVDZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2/c1-20(9-10-2-5-12(16)6-3-10)13-7-4-11(8-19)14(17)15(13)18/h2-7H,9H2,1H3.
What are the key properties of 4-[(4-bromophenyl)methyl-methylamino]-2,3-difluorobenzonitrile?
4-[(4-bromophenyl)methyl-methylamino]-2,3-difluorobenzonitrile has a molecular weight of 337.17 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methyl-methylamino]-2,3-difluorobenzonitrile is sourced from PubChem (CID 107933447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).