3-[2,4-dihydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one

C21H12F6N2O3 — CID 87835766

IUPAC3-[2,4-dihydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(-c2cccc(C(F)(F)F)c2)c(O)cc1O
InChIInChI=1S/C21H12F6N2O3/c22-20(23,24)11-3-1-2-10(6-11)13-8-16(18(31)9-17(13)30)29-15-5-4-12(21(25,26)27)7-14(15)28-19(29)32/h1-9,30-31H,(H,28,32)
InChIKeyIAIBYRAWWZFTDK-UHFFFAOYSA-N
MW454.33 g/mol
LogP5.43
Rot. Bonds2

About 3-[2,4-dihydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one

3-[2,4-dihydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 87835766) has the molecular formula C21H12F6N2O3 and a molecular weight of 454.33 g/mol. Its IUPAC name is 3-[2,4-dihydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[2,4-dihydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID87835766
Molecular FormulaC21H12F6N2O3
Molecular Weight454.33 g/mol
Exact Mass454.08
IUPAC Name3-[2,4-dihydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(-c2cccc(C(F)(F)F)c2)c(O)cc1O
InChIInChI=1S/C21H12F6N2O3/c22-20(23,24)11-3-1-2-10(6-11)13-8-16(18(31)9-17(13)30)29-15-5-4-12(21(25,26)27)7-14(15)28-19(29)32/h1-9,30-31H,(H,28,32)
InChIKeyIAIBYRAWWZFTDK-UHFFFAOYSA-N
XLogP5.43
TPSA78.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.33
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4-dihydroxy-5-phenylphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 69441713
3-[5-(3-fluoro-4-phenylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 69441752
3-[5-(3-chloro-4-methylphenyl)-2,4-dihydroxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 69444285
3-[5-(3,4-dichlorophenyl)-2,4-dihydroxyphenyl]-1H-benzimidazol-2-one
CID 69442217
3-(3-methoxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117207571
5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenol
CID 134627752
3-benzyl-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 2545714
3-(2-phenylethyl)-6-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one
CID 134084698
3-(trifluoromethyl)-9-[4-(trifluoromethyl)-2-[3-(trifluoromethyl)carbazol-9-yl]-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole
CID 162610974
3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 4555935
3-(2-hydroxyphenyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117209194
2,4-dihydroxy-5-(2-oxo-3H-benzimidazol-1-yl)benzonitrile
CID 69445541

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dihydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-[2,4-dihydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one (CID 87835766) is 3-[2,4-dihydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[2,4-dihydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-[2,4-dihydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one is O=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(-c2cccc(C(F)(F)F)c2)c(O)cc1O.
What is the InChIKey of 3-[2,4-dihydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is IAIBYRAWWZFTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6N2O3/c22-20(23,24)11-3-1-2-10(6-11)13-8-16(18(31)9-17(13)30)29-15-5-4-12(21(25,26)27)7-14(15)28-19(29)32/h1-9,30-31H,(H,28,32).
What are the key properties of 3-[2,4-dihydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
3-[2,4-dihydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 454.33 g/mol, XLogP of 5.43, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dihydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 87835766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).