2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile

C15H12F2N2 — CID 107802943

IUPAC2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile
SMILESCc1cccc(NCc2cc(F)cc(F)c2)c1C#N
InChIInChI=1S/C15H12F2N2/c1-10-3-2-4-15(14(10)8-18)19-9-11-5-12(16)7-13(17)6-11/h2-7,19H,9H2,1H3
InChIKeyNXDOEZDWUHKZRP-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.76
Rot. Bonds3

About 2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile

2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile (PubChem CID 107802943) has the molecular formula C15H12F2N2 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile
PubChem CID107802943
Molecular FormulaC15H12F2N2
Molecular Weight258.27 g/mol
Exact Mass258.10
IUPAC Name2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile
SMILESCc1cccc(NCc2cc(F)cc(F)c2)c1C#N
InChIInChI=1S/C15H12F2N2/c1-10-3-2-4-15(14(10)8-18)19-9-11-5-12(16)7-13(17)6-11/h2-7,19H,9H2,1H3
InChIKeyNXDOEZDWUHKZRP-UHFFFAOYSA-N
XLogP3.76
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluoro-3-methylphenyl)methylamino]-6-methylbenzonitrile
CID 107803347
2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile
CID 107880704
2-[(3-chlorophenyl)methylamino]-6-methylbenzonitrile
CID 107803129
2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile
CID 107804618
2-[(3,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile
CID 107803407
2-methyl-6-(pyrimidin-5-ylmethylamino)benzonitrile
CID 114002990
2-[[3-(methoxymethyl)phenyl]methylamino]-6-methylbenzonitrile
CID 107803576
2-methyl-6-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 107803442
2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 107803143
2-[(2,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile
CID 107802963
2-[(1-ethylpyrrol-3-yl)methylamino]-6-methylbenzonitrile
CID 107803182
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-methylbenzonitrile
CID 107803630

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile?
The IUPAC name of 2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile (CID 107802943) is 2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile?
The canonical SMILES for 2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile is Cc1cccc(NCc2cc(F)cc(F)c2)c1C#N.
What is the InChIKey of 2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile?
The InChIKey is NXDOEZDWUHKZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2/c1-10-3-2-4-15(14(10)8-18)19-9-11-5-12(16)7-13(17)6-11/h2-7,19H,9H2,1H3.
What are the key properties of 2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile?
2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile has a molecular weight of 258.27 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile is sourced from PubChem (CID 107802943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).