2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile

C15H12F2N2O — CID 107466691

IUPAC2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1NCc1ccc(F)c(F)c1
InChIInChI=1S/C15H12F2N2O/c1-20-14-4-2-3-11(8-18)15(14)19-9-10-5-6-12(16)13(17)7-10/h2-7,19H,9H2,1H3
InChIKeyDCLGVVRCTYTVLO-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.46
Rot. Bonds4

About 2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile

2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile (PubChem CID 107466691) has the molecular formula C15H12F2N2O and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile
PubChem CID107466691
Molecular FormulaC15H12F2N2O
Molecular Weight274.27 g/mol
Exact Mass274.09
IUPAC Name2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1NCc1ccc(F)c(F)c1
InChIInChI=1S/C15H12F2N2O/c1-20-14-4-2-3-11(8-18)15(14)19-9-10-5-6-12(16)13(17)7-10/h2-7,19H,9H2,1H3
InChIKeyDCLGVVRCTYTVLO-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

2-[(4-fluoro-3-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 107466922
2-[(3-chlorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467002
2-[(3-chloro-4-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 107466784
2-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107467113
3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
CID 107467080
4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787022
2-[(4-cyano-2-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467415
2-(1H-indol-6-ylmethylamino)-3-methoxybenzonitrile
CID 107466650
2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107741174
2-[(3-bromo-2,6-difluorophenyl)methylamino]-3-methoxybenzonitrile
CID 106263819
2-[(2-bromo-4-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467448
4-[(3,4-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106786892

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile?
The IUPAC name of 2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile (CID 107466691) is 2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile?
The canonical SMILES for 2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile is COc1cccc(C#N)c1NCc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile?
The InChIKey is DCLGVVRCTYTVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O/c1-20-14-4-2-3-11(8-18)15(14)19-9-10-5-6-12(16)13(17)7-10/h2-7,19H,9H2,1H3.
What are the key properties of 2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile?
2-[(3,4-difluorophenyl)methylamino]-3-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-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile is sourced from PubChem (CID 107466691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).