1,1,1-trifluoro-2,4-dimethyl-4-phenylpentan-2-ol

C13H17F3O — CID 90927464

IUPAC1,1,1-trifluoro-2,4-dimethyl-4-phenylpentan-2-ol
SMILESCC(C)(CC(C)(O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H17F3O/c1-11(2,10-7-5-4-6-8-10)9-12(3,17)13(14,15)16/h4-8,17H,9H2,1-3H3
InChIKeyWJEPYDNIDNAFMO-UHFFFAOYSA-N
MW246.27 g/mol
LogP3.67
Rot. Bonds3

About 1,1,1-trifluoro-2,4-dimethyl-4-phenylpentan-2-ol

1,1,1-trifluoro-2,4-dimethyl-4-phenylpentan-2-ol (PubChem CID 90927464) has the molecular formula C13H17F3O and a molecular weight of 246.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-2,4-dimethyl-4-phenylpentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2,4-dimethyl-4-phenylpentan-2-ol
PubChem CID90927464
Molecular FormulaC13H17F3O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name1,1,1-trifluoro-2,4-dimethyl-4-phenylpentan-2-ol
SMILESCC(C)(CC(C)(O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H17F3O/c1-11(2,10-7-5-4-6-8-10)9-12(3,17)13(14,15)16/h4-8,17H,9H2,1-3H3
InChIKeyWJEPYDNIDNAFMO-UHFFFAOYSA-N
XLogP3.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2,4-dimethyl-4-phenylpentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2,4-dimethyl-4-phenylpentan-2-ol (CID 90927464) is 1,1,1-trifluoro-2,4-dimethyl-4-phenylpentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2,4-dimethyl-4-phenylpentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2,4-dimethyl-4-phenylpentan-2-ol is CC(C)(CC(C)(O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 1,1,1-trifluoro-2,4-dimethyl-4-phenylpentan-2-ol?
The InChIKey is WJEPYDNIDNAFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O/c1-11(2,10-7-5-4-6-8-10)9-12(3,17)13(14,15)16/h4-8,17H,9H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-2,4-dimethyl-4-phenylpentan-2-ol?
1,1,1-trifluoro-2,4-dimethyl-4-phenylpentan-2-ol has a molecular weight of 246.27 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2,4-dimethyl-4-phenylpentan-2-ol is sourced from PubChem (CID 90927464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).