4-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]methyl]benzonitrile

C16H14F3N3 — CID 75393110

IUPAC4-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(C(F)(F)F)nc3c2CCCC3)cc1
InChIInChI=1S/C16H14F3N3/c17-16(18,19)15-21-13-3-1-2-4-14(13)22(15)10-12-7-5-11(9-20)6-8-12/h5-8H,1-4,10H2
InChIKeyLLYCUXIUWNIRIQ-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.70
Rot. Bonds2

About 4-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]methyl]benzonitrile

4-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]methyl]benzonitrile (PubChem CID 75393110) has the molecular formula C16H14F3N3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 4-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]methyl]benzonitrile
PubChem CID75393110
Molecular FormulaC16H14F3N3
Molecular Weight305.30 g/mol
Exact Mass305.11
IUPAC Name4-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(C(F)(F)F)nc3c2CCCC3)cc1
InChIInChI=1S/C16H14F3N3/c17-16(18,19)15-21-13-3-1-2-4-14(13)22(15)10-12-7-5-11(9-20)6-8-12/h5-8H,1-4,10H2
InChIKeyLLYCUXIUWNIRIQ-UHFFFAOYSA-N
XLogP3.70
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]methyl]benzonitrile (CID 75393110) is 4-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2c(C(F)(F)F)nc3c2CCCC3)cc1.
What is the InChIKey of 4-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]methyl]benzonitrile?
The InChIKey is LLYCUXIUWNIRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3/c17-16(18,19)15-21-13-3-1-2-4-14(13)22(15)10-12-7-5-11(9-20)6-8-12/h5-8H,1-4,10H2.
What are the key properties of 4-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]methyl]benzonitrile?
4-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]methyl]benzonitrile has a molecular weight of 305.30 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 75393110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).