5-amino-2-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile

C16H17F3N4 — CID 171647436

IUPAC5-amino-2-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile
SMILESCCCCc1nc(C#N)c(N)n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N4/c1-2-3-4-14-22-13(9-20)15(21)23(14)10-11-5-7-12(8-6-11)16(17,18)19/h5-8H,2-4,10,21H2,1H3
InChIKeyZGHPAHMUKBBKGI-UHFFFAOYSA-N
MW322.33 g/mol
LogP3.75
Rot. Bonds5

About 5-amino-2-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile

5-amino-2-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile (PubChem CID 171647436) has the molecular formula C16H17F3N4 and a molecular weight of 322.33 g/mol. Its IUPAC name is 5-amino-2-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-2-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile
PubChem CID171647436
Molecular FormulaC16H17F3N4
Molecular Weight322.33 g/mol
Exact Mass322.14
IUPAC Name5-amino-2-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile
SMILESCCCCc1nc(C#N)c(N)n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N4/c1-2-3-4-14-22-13(9-20)15(21)23(14)10-11-5-7-12(8-6-11)16(17,18)19/h5-8H,2-4,10,21H2,1H3
InChIKeyZGHPAHMUKBBKGI-UHFFFAOYSA-N
XLogP3.75
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-butyl-4-[(4-nitrophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 10366493
tert-butyl N-[2-(5-amino-2-butyl-4-cyanoimidazol-1-yl)ethyl]carbamate
CID 130275194
5-amino-1-(2-methylpropyl)-2-propylimidazole-4-carbonitrile
CID 58500135
4-[(2-butylbenzimidazol-1-yl)methyl]aniline
CID 54524981
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hept-2-ynylpyrazole-3-carbonitrile
CID 141403667
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 19792172
2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2,2-dicyclopentylacetonitrile
CID 19072486
N'-amino-2-[4-[[2-butyl-4-chloro-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide
CID 145473575
4-[(2-butyl-6-chloroimidazo[4,5-b]pyridin-3-yl)methyl]aniline
CID 94758162
1-ethyl-4-(trifluoromethyl)benzene;hexane
CID 143348513
2-[4-[(2-butyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 10385241

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile?
The IUPAC name of 5-amino-2-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile (CID 171647436) is 5-amino-2-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile.
What is the SMILES notation for 5-amino-2-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile?
The canonical SMILES for 5-amino-2-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile is CCCCc1nc(C#N)c(N)n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-amino-2-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile?
The InChIKey is ZGHPAHMUKBBKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4/c1-2-3-4-14-22-13(9-20)15(21)23(14)10-11-5-7-12(8-6-11)16(17,18)19/h5-8H,2-4,10,21H2,1H3.
What are the key properties of 5-amino-2-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile?
5-amino-2-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile has a molecular weight of 322.33 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile is sourced from PubChem (CID 171647436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).