4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butan-1-ol

C6H6F6O — CID 45075738

IUPAC4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butan-1-ol
SMILESC=C(CO)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F6O/c1-3(2-13)4(5(7,8)9)6(10,11)12/h4,13H,1-2H2
InChIKeyFXNWCSAVOXASRT-UHFFFAOYSA-N
MW208.10 g/mol
LogP2.28
Rot. Bonds2

About 4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butan-1-ol

4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butan-1-ol (PubChem CID 45075738) has the molecular formula C6H6F6O and a molecular weight of 208.10 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butan-1-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butan-1-ol
PubChem CID45075738
Molecular FormulaC6H6F6O
Molecular Weight208.10 g/mol
Exact Mass208.03
IUPAC Name4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butan-1-ol
SMILESC=C(CO)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F6O/c1-3(2-13)4(5(7,8)9)6(10,11)12/h4,13H,1-2H2
InChIKeyFXNWCSAVOXASRT-UHFFFAOYSA-N
XLogP2.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.10
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butan-1-ol?
The IUPAC name of 4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butan-1-ol (CID 45075738) is 4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butan-1-ol.
What is the SMILES notation for 4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butan-1-ol?
The canonical SMILES for 4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butan-1-ol is C=C(CO)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butan-1-ol?
The InChIKey is FXNWCSAVOXASRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F6O/c1-3(2-13)4(5(7,8)9)6(10,11)12/h4,13H,1-2H2.
What are the key properties of 4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butan-1-ol?
4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butan-1-ol has a molecular weight of 208.10 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butan-1-ol is sourced from PubChem (CID 45075738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).