4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile

C15H11BrF2N2 — CID 107037499

IUPAC4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile
SMILESCc1cc(NCc2c(F)cc(C#N)cc2F)ccc1Br
InChIInChI=1S/C15H11BrF2N2/c1-9-4-11(2-3-13(9)16)20-8-12-14(17)5-10(7-19)6-15(12)18/h2-6,20H,8H2,1H3
InChIKeyGTVBOCRCKIICDD-UHFFFAOYSA-N
MW337.17 g/mol
LogP4.52
Rot. Bonds3

About 4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile

4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile (PubChem CID 107037499) has the molecular formula C15H11BrF2N2 and a molecular weight of 337.17 g/mol. Its IUPAC name is 4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile
PubChem CID107037499
Molecular FormulaC15H11BrF2N2
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile
SMILESCc1cc(NCc2c(F)cc(C#N)cc2F)ccc1Br
InChIInChI=1S/C15H11BrF2N2/c1-9-4-11(2-3-13(9)16)20-8-12-14(17)5-10(7-19)6-15(12)18/h2-6,20H,8H2,1H3
InChIKeyGTVBOCRCKIICDD-UHFFFAOYSA-N
XLogP4.52
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-difluoro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile
CID 107038187
4-[(2-bromo-5-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107038807
4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037544
4-[(2,6-dibromo-4-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037762
4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile
CID 107037464
5-[(4-bromo-3-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 66473027
4-bromo-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylaniline
CID 63645668
4-[(2,5-difluoro-4-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107039079
4-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037418
4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-3,5-difluorobenzonitrile
CID 107143611
3,5-difluoro-4-[[(1-methyl-6-oxo-3-pyridinyl)amino]methyl]benzonitrile
CID 107038073
4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037497

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile (CID 107037499) is 4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile is Cc1cc(NCc2c(F)cc(C#N)cc2F)ccc1Br.
What is the InChIKey of 4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile?
The InChIKey is GTVBOCRCKIICDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2/c1-9-4-11(2-3-13(9)16)20-8-12-14(17)5-10(7-19)6-15(12)18/h2-6,20H,8H2,1H3.
What are the key properties of 4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile?
4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile has a molecular weight of 337.17 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 107037499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).