1,1,1-trifluoro-4,4-dimethyl-3-methylidenepentan-2-ol

C8H13F3O — CID 134335257

IUPAC1,1,1-trifluoro-4,4-dimethyl-3-methylidenepentan-2-ol
SMILESC=C(C(O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C8H13F3O/c1-5(7(2,3)4)6(12)8(9,10)11/h6,12H,1H2,2-4H3
InChIKeyWPUKJZOKHPUVIS-UHFFFAOYSA-N
MW182.18 g/mol
LogP2.51
Rot. Bonds1

About 1,1,1-trifluoro-4,4-dimethyl-3-methylidenepentan-2-ol

1,1,1-trifluoro-4,4-dimethyl-3-methylidenepentan-2-ol (PubChem CID 134335257) has the molecular formula C8H13F3O and a molecular weight of 182.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-4,4-dimethyl-3-methylidenepentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4,4-dimethyl-3-methylidenepentan-2-ol
PubChem CID134335257
Molecular FormulaC8H13F3O
Molecular Weight182.18 g/mol
Exact Mass182.09
IUPAC Name1,1,1-trifluoro-4,4-dimethyl-3-methylidenepentan-2-ol
SMILESC=C(C(O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C8H13F3O/c1-5(7(2,3)4)6(12)8(9,10)11/h6,12H,1H2,2-4H3
InChIKeyWPUKJZOKHPUVIS-UHFFFAOYSA-N
XLogP2.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1,1,1-trifluoro-4,4-dimethyl-3-methylidenepentan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4,4-dimethyl-3-methylidenepentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4,4-dimethyl-3-methylidenepentan-2-ol (CID 134335257) is 1,1,1-trifluoro-4,4-dimethyl-3-methylidenepentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4,4-dimethyl-3-methylidenepentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4,4-dimethyl-3-methylidenepentan-2-ol is C=C(C(O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 1,1,1-trifluoro-4,4-dimethyl-3-methylidenepentan-2-ol?
The InChIKey is WPUKJZOKHPUVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O/c1-5(7(2,3)4)6(12)8(9,10)11/h6,12H,1H2,2-4H3.
What are the key properties of 1,1,1-trifluoro-4,4-dimethyl-3-methylidenepentan-2-ol?
1,1,1-trifluoro-4,4-dimethyl-3-methylidenepentan-2-ol has a molecular weight of 182.18 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4,4-dimethyl-3-methylidenepentan-2-ol is sourced from PubChem (CID 134335257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).