3-methyl-1-[4-(trifluoromethyl)phenyl]pentane-2,3-diol

C13H17F3O2 — CID 103448650

IUPAC3-methyl-1-[4-(trifluoromethyl)phenyl]pentane-2,3-diol
SMILESCCC(C)(O)C(O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17F3O2/c1-3-12(2,18)11(17)8-9-4-6-10(7-5-9)13(14,15)16/h4-7,11,17-18H,3,8H2,1-2H3
InChIKeyWCEUDWPDTXNXHI-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.77
Rot. Bonds4

About 3-methyl-1-[4-(trifluoromethyl)phenyl]pentane-2,3-diol

3-methyl-1-[4-(trifluoromethyl)phenyl]pentane-2,3-diol (PubChem CID 103448650) has the molecular formula C13H17F3O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-methyl-1-[4-(trifluoromethyl)phenyl]pentane-2,3-diol.

Molecular Properties

Compound Name3-methyl-1-[4-(trifluoromethyl)phenyl]pentane-2,3-diol
PubChem CID103448650
Molecular FormulaC13H17F3O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name3-methyl-1-[4-(trifluoromethyl)phenyl]pentane-2,3-diol
SMILESCCC(C)(O)C(O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17F3O2/c1-3-12(2,18)11(17)8-9-4-6-10(7-5-9)13(14,15)16/h4-7,11,17-18H,3,8H2,1-2H3
InChIKeyWCEUDWPDTXNXHI-UHFFFAOYSA-N
XLogP2.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-3-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-2-ol
CID 116752705
(2R)-3-(4-tert-butylphenyl)-1,1,1-trifluoropropan-2-ol
CID 94905405
(2S)-2-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 138977962
2,3-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-2-ol
CID 65147130
1-methoxy-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 62606366
5,5,5-trifluoro-1-[4-(trifluoromethyl)phenyl]pentan-2-ol
CID 79953429
4,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-ol
CID 115791046
2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid
CID 55106534
2-bromo-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one
CID 62394805
1-(6-methyl-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 63555423
1-(3-ethylphenyl)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 115823932
1-(2-methyltellanylpropyl)-4-(trifluoromethyl)benzene
CID 23075300

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(trifluoromethyl)phenyl]pentane-2,3-diol?
The IUPAC name of 3-methyl-1-[4-(trifluoromethyl)phenyl]pentane-2,3-diol (CID 103448650) is 3-methyl-1-[4-(trifluoromethyl)phenyl]pentane-2,3-diol.
What is the SMILES notation for 3-methyl-1-[4-(trifluoromethyl)phenyl]pentane-2,3-diol?
The canonical SMILES for 3-methyl-1-[4-(trifluoromethyl)phenyl]pentane-2,3-diol is CCC(C)(O)C(O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-1-[4-(trifluoromethyl)phenyl]pentane-2,3-diol?
The InChIKey is WCEUDWPDTXNXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O2/c1-3-12(2,18)11(17)8-9-4-6-10(7-5-9)13(14,15)16/h4-7,11,17-18H,3,8H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(trifluoromethyl)phenyl]pentane-2,3-diol?
3-methyl-1-[4-(trifluoromethyl)phenyl]pentane-2,3-diol has a molecular weight of 262.27 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(trifluoromethyl)phenyl]pentane-2,3-diol is sourced from PubChem (CID 103448650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).