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

C22H14F4N2O — CID 67163730

IUPAC2-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol
SMILESOc1ccccc1-c1cc2nc(C=Cc3ccc(C(F)(F)F)cc3)[nH]c2cc1F
InChIInChI=1S/C22H14F4N2O/c23-17-12-19-18(11-16(17)15-3-1-2-4-20(15)29)27-21(28-19)10-7-13-5-8-14(9-6-13)22(24,25)26/h1-12,29H,(H,27,28)
InChIKeyPASWFOTTYAJBNR-UHFFFAOYSA-N
MW398.36 g/mol
LogP6.26
Rot. Bonds3

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

2-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol (PubChem CID 67163730) has the molecular formula C22H14F4N2O and a molecular weight of 398.36 g/mol. Its IUPAC name is 2-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol.

Molecular Properties

Compound Name2-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol
PubChem CID67163730
Molecular FormulaC22H14F4N2O
Molecular Weight398.36 g/mol
Exact Mass398.10
IUPAC Name2-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol
SMILESOc1ccccc1-c1cc2nc(C=Cc3ccc(C(F)(F)F)cc3)[nH]c2cc1F
InChIInChI=1S/C22H14F4N2O/c23-17-12-19-18(11-16(17)15-3-1-2-4-20(15)29)27-21(28-19)10-7-13-5-8-14(9-6-13)22(24,25)26/h1-12,29H,(H,27,28)
InChIKeyPASWFOTTYAJBNR-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 2-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol?
The IUPAC name of 2-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol (CID 67163730) is 2-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol.
What is the SMILES notation for 2-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol?
The canonical SMILES for 2-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol is Oc1ccccc1-c1cc2nc(C=Cc3ccc(C(F)(F)F)cc3)[nH]c2cc1F.
What is the InChIKey of 2-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol?
The InChIKey is PASWFOTTYAJBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N2O/c23-17-12-19-18(11-16(17)15-3-1-2-4-20(15)29)27-21(28-19)10-7-13-5-8-14(9-6-13)22(24,25)26/h1-12,29H,(H,27,28).
What are the key properties of 2-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol?
2-[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 2-[6-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazol-5-yl]phenol is sourced from PubChem (CID 67163730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).