1,1,1-trifluoro-3-(trifluoromethyl)heptane

C8H12F6 — CID 23236454

IUPAC1,1,1-trifluoro-3-(trifluoromethyl)heptane
SMILESCCCCC(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H12F6/c1-2-3-4-6(8(12,13)14)5-7(9,10)11/h6H,2-5H2,1H3
InChIKeyUQKIOCVNBFOJIK-UHFFFAOYSA-N
MW222.17 g/mol
LogP4.31
Rot. Bonds4

About 1,1,1-trifluoro-3-(trifluoromethyl)heptane

1,1,1-trifluoro-3-(trifluoromethyl)heptane (PubChem CID 23236454) has the molecular formula C8H12F6 and a molecular weight of 222.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(trifluoromethyl)heptane.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(trifluoromethyl)heptane
PubChem CID23236454
Molecular FormulaC8H12F6
Molecular Weight222.17 g/mol
Exact Mass222.08
IUPAC Name1,1,1-trifluoro-3-(trifluoromethyl)heptane
SMILESCCCCC(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H12F6/c1-2-3-4-6(8(12,13)14)5-7(9,10)11/h6H,2-5H2,1H3
InChIKeyUQKIOCVNBFOJIK-UHFFFAOYSA-N
XLogP4.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,1,1-trifluoro-3-(trifluoromethyl)heptane 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-3-(trifluoromethyl)heptane?
The IUPAC name of 1,1,1-trifluoro-3-(trifluoromethyl)heptane (CID 23236454) is 1,1,1-trifluoro-3-(trifluoromethyl)heptane.
What is the SMILES notation for 1,1,1-trifluoro-3-(trifluoromethyl)heptane?
The canonical SMILES for 1,1,1-trifluoro-3-(trifluoromethyl)heptane is CCCCC(CC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(trifluoromethyl)heptane?
The InChIKey is UQKIOCVNBFOJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6/c1-2-3-4-6(8(12,13)14)5-7(9,10)11/h6H,2-5H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(trifluoromethyl)heptane?
1,1,1-trifluoro-3-(trifluoromethyl)heptane has a molecular weight of 222.17 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(trifluoromethyl)heptane is sourced from PubChem (CID 23236454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).