1,1,1-trifluoro-3-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)propan-2-ol

C13H14F4N2O — CID 79872459

IUPAC1,1,1-trifluoro-3-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)propan-2-ol
SMILESCC(C)n1c(CC(O)C(F)(F)F)nc2cc(F)ccc21
InChIInChI=1S/C13H14F4N2O/c1-7(2)19-10-4-3-8(14)5-9(10)18-12(19)6-11(20)13(15,16)17/h3-5,7,11,20H,6H2,1-2H3
InChIKeyXCFCSMXDDVHRGA-UHFFFAOYSA-N
MW290.26 g/mol
LogP3.22
Rot. Bonds3

About 1,1,1-trifluoro-3-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)propan-2-ol

1,1,1-trifluoro-3-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)propan-2-ol (PubChem CID 79872459) has the molecular formula C13H14F4N2O and a molecular weight of 290.26 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)propan-2-ol
PubChem CID79872459
Molecular FormulaC13H14F4N2O
Molecular Weight290.26 g/mol
Exact Mass290.10
IUPAC Name1,1,1-trifluoro-3-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)propan-2-ol
SMILESCC(C)n1c(CC(O)C(F)(F)F)nc2cc(F)ccc21
InChIInChI=1S/C13H14F4N2O/c1-7(2)19-10-4-3-8(14)5-9(10)18-12(19)6-11(20)13(15,16)17/h3-5,7,11,20H,6H2,1-2H3
InChIKeyXCFCSMXDDVHRGA-UHFFFAOYSA-N
XLogP3.22
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-2-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)ethanamine
CID 62327256
3-(5-chloro-1-methylbenzimidazol-2-yl)-1,1,1-trifluoropropan-2-ol
CID 79872192
N-[2-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)ethyl]propan-1-amine
CID 82332245
3-(5-chloro-1-propylbenzimidazol-2-yl)-1,1,1-trifluoropropan-2-ol
CID 79873183
1-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)propan-1-amine
CID 54920104
[4-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)phenyl]methanamine
CID 60785792
1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole
CID 43666323
4-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)benzene-1,3-diol
CID 136903734
methyl 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 54960515
2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)ethanol
CID 83868113
methyl 2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 61499559
2-amino-6-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)phenol
CID 136712554

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)propan-2-ol (CID 79872459) is 1,1,1-trifluoro-3-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)propan-2-ol is CC(C)n1c(CC(O)C(F)(F)F)nc2cc(F)ccc21.
What is the InChIKey of 1,1,1-trifluoro-3-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)propan-2-ol?
The InChIKey is XCFCSMXDDVHRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2O/c1-7(2)19-10-4-3-8(14)5-9(10)18-12(19)6-11(20)13(15,16)17/h3-5,7,11,20H,6H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)propan-2-ol?
1,1,1-trifluoro-3-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)propan-2-ol has a molecular weight of 290.26 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)propan-2-ol is sourced from PubChem (CID 79872459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).