(2S)-1-(4-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol

C20H21F3N2O2 — CID 1166400

IUPAC(2S)-1-(4-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
SMILESCC(C)c1ccc(OC[C@@H](O)Cn2c(C(F)(F)F)nc3ccccc32)cc1
InChIInChI=1S/C20H21F3N2O2/c1-13(2)14-7-9-16(10-8-14)27-12-15(26)11-25-18-6-4-3-5-17(18)24-19(25)20(21,22)23/h3-10,13,15,26H,11-12H2,1-2H3/t15-/m0/s1
InChIKeyLMWWTOUCLRXKRK-HNNXBMFYSA-N
MW378.39 g/mol
LogP4.62
Rot. Bonds6

About (2S)-1-(4-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol

(2S)-1-(4-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol (PubChem CID 1166400) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is (2S)-1-(4-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
PubChem CID1166400
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC Name(2S)-1-(4-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
SMILESCC(C)c1ccc(OC[C@@H](O)Cn2c(C(F)(F)F)nc3ccccc32)cc1
InChIInChI=1S/C20H21F3N2O2/c1-13(2)14-7-9-16(10-8-14)27-12-15(26)11-25-18-6-4-3-5-17(18)24-19(25)20(21,22)23/h3-10,13,15,26H,11-12H2,1-2H3/t15-/m0/s1
InChIKeyLMWWTOUCLRXKRK-HNNXBMFYSA-N
XLogP4.62
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]phenyl]propan-1-one
CID 30798447
(2S)-1-(4-chloro-3-methylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 35583929
(2S)-1-[2-[(1R)-1-hydroxyethyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 7425030
(2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 766470
1-(5-methyl-2-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 17028438
(2S)-1-(5-methyl-2-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 40547431
1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 156620738
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 1151095
(2R)-1-(benzotriazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 7375720
(1R)-1-[4-(trifluoromethoxy)phenyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanol
CID 97312272
(2R)-1-(2-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 2062293
1-[4-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 51932175

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(4-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol (CID 1166400) is (2S)-1-(4-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(4-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol is CC(C)c1ccc(OC[C@@H](O)Cn2c(C(F)(F)F)nc3ccccc32)cc1.
What is the InChIKey of (2S)-1-(4-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?
The InChIKey is LMWWTOUCLRXKRK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21F3N2O2/c1-13(2)14-7-9-16(10-8-14)27-12-15(26)11-25-18-6-4-3-5-17(18)24-19(25)20(21,22)23/h3-10,13,15,26H,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-1-(4-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?
(2S)-1-(4-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol has a molecular weight of 378.39 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 1166400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).