2-[(E)-2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride

C23H18ClF7N2 — CID 87567540

IUPAC2-[(E)-2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride
SMILESCl.FC1=CCC(/C=C/c2nc3c(C(F)(F)F)cc(-c4ccccc4C(F)(F)F)cc3[nH]2)CC1
InChIInChI=1S/C23H17F7N2.ClH/c24-15-8-5-13(6-9-15)7-10-20-31-19-12-14(11-18(21(19)32-20)23(28,29)30)16-3-1-2-4-17(16)22(25,26)27;/h1-4,7-8,10-13H,5-6,9H2,(H,31,32);1H/b10-7+;
InChIKeyTWHOYYRLDJPCJS-HCUGZAAXSA-N
MW490.85 g/mol
LogP8.36
Rot. Bonds3

About 2-[(E)-2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride

2-[(E)-2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride (PubChem CID 87567540) has the molecular formula C23H18ClF7N2 and a molecular weight of 490.85 g/mol. Its IUPAC name is 2-[(E)-2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride.

Molecular Properties

Compound Name2-[(E)-2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride
PubChem CID87567540
Molecular FormulaC23H18ClF7N2
Molecular Weight490.85 g/mol
Exact Mass490.10
IUPAC Name2-[(E)-2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride
SMILESCl.FC1=CCC(/C=C/c2nc3c(C(F)(F)F)cc(-c4ccccc4C(F)(F)F)cc3[nH]2)CC1
InChIInChI=1S/C23H17F7N2.ClH/c24-15-8-5-13(6-9-15)7-10-20-31-19-12-14(11-18(21(19)32-20)23(28,29)30)16-3-1-2-4-17(16)22(25,26)27;/h1-4,7-8,10-13H,5-6,9H2,(H,31,32);1H/b10-7+;
InChIKeyTWHOYYRLDJPCJS-HCUGZAAXSA-N
XLogP8.36
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.85
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[(E)-2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride?
The IUPAC name of 2-[(E)-2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride (CID 87567540) is 2-[(E)-2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride.
What is the SMILES notation for 2-[(E)-2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride?
The canonical SMILES for 2-[(E)-2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride is Cl.FC1=CCC(/C=C/c2nc3c(C(F)(F)F)cc(-c4ccccc4C(F)(F)F)cc3[nH]2)CC1.
What is the InChIKey of 2-[(E)-2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride?
The InChIKey is TWHOYYRLDJPCJS-HCUGZAAXSA-N. The full InChI is InChI=1S/C23H17F7N2.ClH/c24-15-8-5-13(6-9-15)7-10-20-31-19-12-14(11-18(21(19)32-20)23(28,29)30)16-3-1-2-4-17(16)22(25,26)27;/h1-4,7-8,10-13H,5-6,9H2,(H,31,32);1H/b10-7+;.
What are the key properties of 2-[(E)-2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride?
2-[(E)-2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride has a molecular weight of 490.85 g/mol, XLogP of 8.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride is sourced from PubChem (CID 87567540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).