(Z)-2-(2,3-difluorophenyl)-3-[4-[2-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]phenyl]prop-2-enenitrile

C23H14F5N3 — CID 143549903

About (Z)-2-(2,3-difluorophenyl)-3-[4-[2-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]phenyl]prop-2-enenitrile

(Z)-2-(2,3-difluorophenyl)-3-[4-[2-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]phenyl]prop-2-enenitrile (PubChem CID 143549903) has the molecular formula C23H14F5N3 and a molecular weight of 427.38 g/mol. Its IUPAC name is (Z)-2-(2,3-difluorophenyl)-3-[4-[2-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(2,3-difluorophenyl)-3-[4-[2-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]phenyl]prop-2-enenitrile
• PubChem CID: 143549903
• Molecular Formula: C23H14F5N3
• Molecular Weight: 427.38 g/mol
• Exact Mass: 427.11
• IUPAC Name: (Z)-2-(2,3-difluorophenyl)-3-[4-[2-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]phenyl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc(N2C3=CC=CCC3N=C2C(F)(F)F)cc1)c1cccc(F)c1F
• InChI: InChI=1S/C23H14F5N3/c24-18-5-3-4-17(21(18)25)15(13-29)12-14-8-10-16(11-9-14)31-20-7-2-1-6-19(20)30-22(31)23(26,27)28/h1-5,7-12,19H,6H2/b15-12+
• InChIKey: OJNCVZHDCJEGQE-NTCAYCPXSA-N
• XLogP: 6.02
• TPSA: 39.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.38
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,3-difluorophenyl)-3-[4-[2-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]phenyl]prop-2-enenitrile?

The IUPAC name of (Z)-2-(2,3-difluorophenyl)-3-[4-[2-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]phenyl]prop-2-enenitrile (CID 143549903) is (Z)-2-(2,3-difluorophenyl)-3-[4-[2-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]phenyl]prop-2-enenitrile.

What is the SMILES notation for (Z)-2-(2,3-difluorophenyl)-3-[4-[2-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]phenyl]prop-2-enenitrile?

The canonical SMILES for (Z)-2-(2,3-difluorophenyl)-3-[4-[2-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]phenyl]prop-2-enenitrile is N#C/C(=C\c1ccc(N2C3=CC=CCC3N=C2C(F)(F)F)cc1)c1cccc(F)c1F.

What is the InChIKey of (Z)-2-(2,3-difluorophenyl)-3-[4-[2-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]phenyl]prop-2-enenitrile?

The InChIKey is OJNCVZHDCJEGQE-NTCAYCPXSA-N. The full InChI is InChI=1S/C23H14F5N3/c24-18-5-3-4-17(21(18)25)15(13-29)12-14-8-10-16(11-9-14)31-20-7-2-1-6-19(20)30-22(31)23(26,27)28/h1-5,7-12,19H,6H2/b15-12+.

What are the key properties of (Z)-2-(2,3-difluorophenyl)-3-[4-[2-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]phenyl]prop-2-enenitrile?

(Z)-2-(2,3-difluorophenyl)-3-[4-[2-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]phenyl]prop-2-enenitrile has a molecular weight of 427.38 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(2,3-difluorophenyl)-3-[4-[2-(trifluoromethyl)-3a,4-dihydrobenzimidazol-1-yl]phenyl]prop-2-enenitrile is sourced from PubChem (CID 143549903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).