4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methoxybenzonitrile

C13H12F2N4O — CID 104843644

IUPAC4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NCc1nccn1C(F)F
InChIInChI=1S/C13H12F2N4O/c1-20-11-6-9(7-16)2-3-10(11)18-8-12-17-4-5-19(12)13(14)15/h2-6,13,18H,8H2,1H3
InChIKeyVRANELCLGARUMU-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.77
Rot. Bonds5

About 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methoxybenzonitrile

4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methoxybenzonitrile (PubChem CID 104843644) has the molecular formula C13H12F2N4O and a molecular weight of 278.26 g/mol. Its IUPAC name is 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methoxybenzonitrile
PubChem CID104843644
Molecular FormulaC13H12F2N4O
Molecular Weight278.26 g/mol
Exact Mass278.10
IUPAC Name4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NCc1nccn1C(F)F
InChIInChI=1S/C13H12F2N4O/c1-20-11-6-9(7-16)2-3-10(11)18-8-12-17-4-5-19(12)13(14)15/h2-6,13,18H,8H2,1H3
InChIKeyVRANELCLGARUMU-UHFFFAOYSA-N
XLogP2.77
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxy-5-methylaniline
CID 43112044
3-[(4-cyano-2-methoxyanilino)methyl]pyridine-2-carbonitrile
CID 104848705
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethoxyaniline
CID 43111998
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 104848048
4-[(2,5-dimethylpyrazol-3-yl)methylamino]-3-methoxybenzonitrile
CID 104848599
4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-3-methoxybenzonitrile
CID 104848082
4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 104843704
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile
CID 104848143
3-methoxy-4-[1-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 104848182
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,5-difluoro-4-methylaniline
CID 103585765

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methoxybenzonitrile?
The IUPAC name of 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methoxybenzonitrile (CID 104843644) is 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methoxybenzonitrile?
The canonical SMILES for 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methoxybenzonitrile is COc1cc(C#N)ccc1NCc1nccn1C(F)F.
What is the InChIKey of 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methoxybenzonitrile?
The InChIKey is VRANELCLGARUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O/c1-20-11-6-9(7-16)2-3-10(11)18-8-12-17-4-5-19(12)13(14)15/h2-6,13,18H,8H2,1H3.
What are the key properties of 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methoxybenzonitrile?
4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methoxybenzonitrile has a molecular weight of 278.26 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methoxybenzonitrile is sourced from PubChem (CID 104843644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).