3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile

C15H12F2N2O — CID 107685525

IUPAC3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NCc1ccc(O)c(F)c1
InChIInChI=1S/C15H12F2N2O/c1-9-12(16)5-11(7-18)6-14(9)19-8-10-2-3-15(20)13(17)4-10/h2-6,19-20H,8H2,1H3
InChIKeyBNIGIVVJWJRIBQ-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.46
Rot. Bonds3

About 3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile

3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile (PubChem CID 107685525) has the molecular formula C15H12F2N2O and a molecular weight of 274.27 g/mol. Its IUPAC name is 3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile
PubChem CID107685525
Molecular FormulaC15H12F2N2O
Molecular Weight274.27 g/mol
Exact Mass274.09
IUPAC Name3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NCc1ccc(O)c(F)c1
InChIInChI=1S/C15H12F2N2O/c1-9-12(16)5-11(7-18)6-14(9)19-8-10-2-3-15(20)13(17)4-10/h2-6,19-20H,8H2,1H3
InChIKeyBNIGIVVJWJRIBQ-UHFFFAOYSA-N
XLogP3.46
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-5-[(4-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 43728284
3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile
CID 43728296
4-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107686003
3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 114318071
3-[(3-ethoxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 60873522
3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 43728416
5-fluoro-2-[(3-fluoro-4-hydroxyphenyl)methylamino]benzonitrile
CID 103703300
3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile
CID 43728298
3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 62391432
3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 43728256
3-fluoro-5-(1H-indol-3-ylmethylamino)-4-methylbenzonitrile
CID 62332437
3-fluoro-4-methyl-5-(pentylamino)benzonitrile
CID 43728241

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile?
The IUPAC name of 3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile (CID 107685525) is 3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile.
What is the SMILES notation for 3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile?
The canonical SMILES for 3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile is Cc1c(F)cc(C#N)cc1NCc1ccc(O)c(F)c1.
What is the InChIKey of 3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile?
The InChIKey is BNIGIVVJWJRIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O/c1-9-12(16)5-11(7-18)6-14(9)19-8-10-2-3-15(20)13(17)4-10/h2-6,19-20H,8H2,1H3.
What are the key properties of 3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile?
3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile has a molecular weight of 274.27 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile is sourced from PubChem (CID 107685525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).