4,4,4-trifluoro-3-(4-methylphenyl)-3-(trifluoromethyl)butan-1-ol

C12H12F6O — CID 166880651

IUPAC4,4,4-trifluoro-3-(4-methylphenyl)-3-(trifluoromethyl)butan-1-ol
SMILESCc1ccc(C(CCO)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C12H12F6O/c1-8-2-4-9(5-3-8)10(6-7-19,11(13,14)15)12(16,17)18/h2-5,19H,6-7H2,1H3
InChIKeyJZQHPGFISMJRHK-UHFFFAOYSA-N
MW286.22 g/mol
LogP3.74
Rot. Bonds3

About 4,4,4-trifluoro-3-(4-methylphenyl)-3-(trifluoromethyl)butan-1-ol

4,4,4-trifluoro-3-(4-methylphenyl)-3-(trifluoromethyl)butan-1-ol (PubChem CID 166880651) has the molecular formula C12H12F6O and a molecular weight of 286.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(4-methylphenyl)-3-(trifluoromethyl)butan-1-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(4-methylphenyl)-3-(trifluoromethyl)butan-1-ol
PubChem CID166880651
Molecular FormulaC12H12F6O
Molecular Weight286.22 g/mol
Exact Mass286.08
IUPAC Name4,4,4-trifluoro-3-(4-methylphenyl)-3-(trifluoromethyl)butan-1-ol
SMILESCc1ccc(C(CCO)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C12H12F6O/c1-8-2-4-9(5-3-8)10(6-7-19,11(13,14)15)12(16,17)18/h2-5,19H,6-7H2,1H3
InChIKeyJZQHPGFISMJRHK-UHFFFAOYSA-N
XLogP3.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(4-methylphenyl)-3-(trifluoromethyl)butan-1-ol?
The IUPAC name of 4,4,4-trifluoro-3-(4-methylphenyl)-3-(trifluoromethyl)butan-1-ol (CID 166880651) is 4,4,4-trifluoro-3-(4-methylphenyl)-3-(trifluoromethyl)butan-1-ol.
What is the SMILES notation for 4,4,4-trifluoro-3-(4-methylphenyl)-3-(trifluoromethyl)butan-1-ol?
The canonical SMILES for 4,4,4-trifluoro-3-(4-methylphenyl)-3-(trifluoromethyl)butan-1-ol is Cc1ccc(C(CCO)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4,4,4-trifluoro-3-(4-methylphenyl)-3-(trifluoromethyl)butan-1-ol?
The InChIKey is JZQHPGFISMJRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6O/c1-8-2-4-9(5-3-8)10(6-7-19,11(13,14)15)12(16,17)18/h2-5,19H,6-7H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-(4-methylphenyl)-3-(trifluoromethyl)butan-1-ol?
4,4,4-trifluoro-3-(4-methylphenyl)-3-(trifluoromethyl)butan-1-ol has a molecular weight of 286.22 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(4-methylphenyl)-3-(trifluoromethyl)butan-1-ol is sourced from PubChem (CID 166880651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).