1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol

C8H12F6O — CID 12586970

IUPAC1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol
SMILESCCCCCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H12F6O/c1-2-3-4-5-6(15,7(9,10)11)8(12,13)14/h15H,2-5H2,1H3
InChIKeyOXQCAEMYAOSCTL-UHFFFAOYSA-N
MW238.17 g/mol
LogP3.42
Rot. Bonds4

About 1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol

1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol (PubChem CID 12586970) has the molecular formula C8H12F6O and a molecular weight of 238.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol
PubChem CID12586970
Molecular FormulaC8H12F6O
Molecular Weight238.17 g/mol
Exact Mass238.08
IUPAC Name1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol
SMILESCCCCCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H12F6O/c1-2-3-4-5-6(15,7(9,10)11)8(12,13)14/h15H,2-5H2,1H3
InChIKeyOXQCAEMYAOSCTL-UHFFFAOYSA-N
XLogP3.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol (CID 12586970) is 1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol is CCCCCC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol?
The InChIKey is OXQCAEMYAOSCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6O/c1-2-3-4-5-6(15,7(9,10)11)8(12,13)14/h15H,2-5H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol?
1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol has a molecular weight of 238.17 g/mol, XLogP of 3.42, 4 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-(trifluoromethyl)heptan-2-ol is sourced from PubChem (CID 12586970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).