4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3,5-difluorobenzonitrile

C13H10F4N4 — CID 133279822

IUPAC4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3,5-difluorobenzonitrile
SMILESCN(Cc1nccn1C(F)F)c1c(F)cc(C#N)cc1F
InChIInChI=1S/C13H10F4N4/c1-20(7-11-19-2-3-21(11)13(16)17)12-9(14)4-8(6-18)5-10(12)15/h2-5,13H,7H2,1H3
InChIKeyQRQHLNBWIKRIBL-UHFFFAOYSA-N
MW298.24 g/mol
LogP3.06
Rot. Bonds4

About 4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3,5-difluorobenzonitrile

4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3,5-difluorobenzonitrile (PubChem CID 133279822) has the molecular formula C13H10F4N4 and a molecular weight of 298.24 g/mol. Its IUPAC name is 4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3,5-difluorobenzonitrile
PubChem CID133279822
Molecular FormulaC13H10F4N4
Molecular Weight298.24 g/mol
Exact Mass298.08
IUPAC Name4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3,5-difluorobenzonitrile
SMILESCN(Cc1nccn1C(F)F)c1c(F)cc(C#N)cc1F
InChIInChI=1S/C13H10F4N4/c1-20(7-11-19-2-3-21(11)13(16)17)12-9(14)4-8(6-18)5-10(12)15/h2-5,13H,7H2,1H3
InChIKeyQRQHLNBWIKRIBL-UHFFFAOYSA-N
XLogP3.06
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Trim
CID 1359
4-(1-Imidazol-1-yl-vinyl)-benzonitrile
CID 11819989
1-(4-Aminobenzyl)-1H-imidazole
CID 1265319
1-(4-Cyanobenzyl)-5-methyl-1H-imidazole
CID 14231155
Benzonitrile, p-imidazol-1-yl-
CID 135744
1-(4-Trifluoromethylphenyl)imidazole
CID 141198
1-(m-Tolyl)imidazole
CID 520197
1-(3,4-difluorobenzyl)-1H-imidazole
CID 44414157
2-(1H-imidazol-1-yl)benzonitrile
CID 190275
1-(4-Phenylphenyl)imidazole
CID 677923
4-[2-Methyl-4-[2-(2-methyl-4-pyridinyl)ethynyl]imidazol-1-yl]benzonitrile
CID 10063269
2-fluoro-6-{[3-(1H-imidazol-1-yl)propyl]amino}benzonitrile
CID 2804809

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3,5-difluorobenzonitrile (CID 133279822) is 4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3,5-difluorobenzonitrile is CN(Cc1nccn1C(F)F)c1c(F)cc(C#N)cc1F.
What is the InChIKey of 4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3,5-difluorobenzonitrile?
The InChIKey is QRQHLNBWIKRIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N4/c1-20(7-11-19-2-3-21(11)13(16)17)12-9(14)4-8(6-18)5-10(12)15/h2-5,13H,7H2,1H3.
What are the key properties of 4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3,5-difluorobenzonitrile?
4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3,5-difluorobenzonitrile has a molecular weight of 298.24 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3,5-difluorobenzonitrile is sourced from PubChem (CID 133279822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).