3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-ol

C6H7F7O — CID 540479

IUPAC3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-ol
SMILESCC(C)(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H7F7O/c1-3(2,14)4(7,8)5(9,10)6(11,12)13/h14H,1-2H3
InChIKeyCZPWXOSMOFCBOR-UHFFFAOYSA-N
MW228.11 g/mol
LogP2.59
Rot. Bonds2

About 3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-ol

3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-ol (PubChem CID 540479) has the molecular formula C6H7F7O and a molecular weight of 228.11 g/mol. Its IUPAC name is 3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-ol.

Molecular Properties

Compound Name3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-ol
PubChem CID540479
Molecular FormulaC6H7F7O
Molecular Weight228.11 g/mol
Exact Mass228.04
IUPAC Name3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-ol
SMILESCC(C)(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H7F7O/c1-3(2,14)4(7,8)5(9,10)6(11,12)13/h14H,1-2H3
InChIKeyCZPWXOSMOFCBOR-UHFFFAOYSA-N
XLogP2.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.11
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,5-heptafluoro-2-methylpentan-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 3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-ol?
The IUPAC name of 3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-ol (CID 540479) is 3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-ol.
What is the SMILES notation for 3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-ol?
The canonical SMILES for 3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-ol is CC(C)(O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-ol?
The InChIKey is CZPWXOSMOFCBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F7O/c1-3(2,14)4(7,8)5(9,10)6(11,12)13/h14H,1-2H3.
What are the key properties of 3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-ol?
3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-ol has a molecular weight of 228.11 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-ol is sourced from PubChem (CID 540479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).