3-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol

C22H14F4N2O — CID 67165338

IUPAC3-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol
SMILESOc1cccc(-c2cc3nc(C=Cc4ccc(C(F)(F)F)cc4)[nH]c3cc2F)c1
InChIInChI=1S/C22H14F4N2O/c23-18-12-20-19(11-17(18)14-2-1-3-16(29)10-14)27-21(28-20)9-6-13-4-7-15(8-5-13)22(24,25)26/h1-12,29H,(H,27,28)
InChIKeyDLDOFEOUZNRQDQ-UHFFFAOYSA-N
MW398.36 g/mol
LogP6.26
Rot. Bonds3

About 3-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol

3-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol (PubChem CID 67165338) has the molecular formula C22H14F4N2O and a molecular weight of 398.36 g/mol. Its IUPAC name is 3-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol.

Molecular Properties

Compound Name3-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol
PubChem CID67165338
Molecular FormulaC22H14F4N2O
Molecular Weight398.36 g/mol
Exact Mass398.10
IUPAC Name3-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol
SMILESOc1cccc(-c2cc3nc(C=Cc4ccc(C(F)(F)F)cc4)[nH]c3cc2F)c1
InChIInChI=1S/C22H14F4N2O/c23-18-12-20-19(11-17(18)14-2-1-3-16(29)10-14)27-21(28-20)9-6-13-4-7-15(8-5-13)22(24,25)26/h1-12,29H,(H,27,28)
InChIKeyDLDOFEOUZNRQDQ-UHFFFAOYSA-N
XLogP6.26
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.36
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol?
The IUPAC name of 3-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol (CID 67165338) is 3-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol.
What is the SMILES notation for 3-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol?
The canonical SMILES for 3-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol is Oc1cccc(-c2cc3nc(C=Cc4ccc(C(F)(F)F)cc4)[nH]c3cc2F)c1.
What is the InChIKey of 3-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol?
The InChIKey is DLDOFEOUZNRQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N2O/c23-18-12-20-19(11-17(18)14-2-1-3-16(29)10-14)27-21(28-20)9-6-13-4-7-15(8-5-13)22(24,25)26/h1-12,29H,(H,27,28).
What are the key properties of 3-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol?
3-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol has a molecular weight of 398.36 g/mol, XLogP of 6.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol is sourced from PubChem (CID 67165338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).