2-[(2,5-difluorophenyl)methylamino]-4-methoxybenzonitrile

C15H12F2N2O — CID 81306790

IUPAC2-[(2,5-difluorophenyl)methylamino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NCc2cc(F)ccc2F)c1
InChIInChI=1S/C15H12F2N2O/c1-20-13-4-2-10(8-18)15(7-13)19-9-11-6-12(16)3-5-14(11)17/h2-7,19H,9H2,1H3
InChIKeyPVOLJRVGFDVNKO-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.46
Rot. Bonds4

About 2-[(2,5-difluorophenyl)methylamino]-4-methoxybenzonitrile

2-[(2,5-difluorophenyl)methylamino]-4-methoxybenzonitrile (PubChem CID 81306790) has the molecular formula C15H12F2N2O and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methylamino]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methylamino]-4-methoxybenzonitrile
PubChem CID81306790
Molecular FormulaC15H12F2N2O
Molecular Weight274.27 g/mol
Exact Mass274.09
IUPAC Name2-[(2,5-difluorophenyl)methylamino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NCc2cc(F)ccc2F)c1
InChIInChI=1S/C15H12F2N2O/c1-20-13-4-2-10(8-18)15(7-13)19-9-11-6-12(16)3-5-14(11)17/h2-7,19H,9H2,1H3
InChIKeyPVOLJRVGFDVNKO-UHFFFAOYSA-N
XLogP3.46
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 81297290
2-[(2-hydroxyphenyl)methylamino]-4-methoxybenzonitrile
CID 114332634
2-[(2-chlorophenyl)methylamino]-4-methoxybenzonitrile
CID 81299307
2-[(2,5-difluoroanilino)methyl]-4-fluorobenzonitrile
CID 103760986
4-fluoro-2-[(2-methoxyanilino)methyl]benzonitrile
CID 103761075
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
2-[(2,4-dimethoxyphenyl)methylamino]-4-methylbenzonitrile
CID 63362795
2-(2-cyano-4-fluoroanilino)-4-methoxybenzonitrile
CID 82016657
2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile
CID 81304530
4-chloro-2-[(2-chloro-4-fluorophenyl)methylamino]benzonitrile
CID 64920275
4-chloro-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
CID 61036659
4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 104843704

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methylamino]-4-methoxybenzonitrile?
The IUPAC name of 2-[(2,5-difluorophenyl)methylamino]-4-methoxybenzonitrile (CID 81306790) is 2-[(2,5-difluorophenyl)methylamino]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methylamino]-4-methoxybenzonitrile?
The canonical SMILES for 2-[(2,5-difluorophenyl)methylamino]-4-methoxybenzonitrile is COc1ccc(C#N)c(NCc2cc(F)ccc2F)c1.
What is the InChIKey of 2-[(2,5-difluorophenyl)methylamino]-4-methoxybenzonitrile?
The InChIKey is PVOLJRVGFDVNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O/c1-20-13-4-2-10(8-18)15(7-13)19-9-11-6-12(16)3-5-14(11)17/h2-7,19H,9H2,1H3.
What are the key properties of 2-[(2,5-difluorophenyl)methylamino]-4-methoxybenzonitrile?
2-[(2,5-difluorophenyl)methylamino]-4-methoxybenzonitrile has a molecular weight of 274.27 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methylamino]-4-methoxybenzonitrile is sourced from PubChem (CID 81306790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).