1,1,1-trifluorooctane

C8H15F3 — CID 526491

IUPAC1,1,1-trifluorooctane
SMILESCCCCCCCC(F)(F)F
InChIInChI=1S/C8H15F3/c1-2-3-4-5-6-7-8(9,10)11/h2-7H2,1H3
InChIKeyFHMDVJKRMUAZOO-UHFFFAOYSA-N
MW168.20 g/mol
LogP3.91
Rot. Bonds5

About 1,1,1-trifluorooctane

1,1,1-trifluorooctane (PubChem CID 526491) has the molecular formula C8H15F3 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1,1,1-trifluorooctane.

Molecular Properties

Compound Name1,1,1-trifluorooctane
PubChem CID526491
Molecular FormulaC8H15F3
Molecular Weight168.20 g/mol
Exact Mass168.11
IUPAC Name1,1,1-trifluorooctane
SMILESCCCCCCCC(F)(F)F
InChIInChI=1S/C8H15F3/c1-2-3-4-5-6-7-8(9,10)11/h2-7H2,1H3
InChIKeyFHMDVJKRMUAZOO-UHFFFAOYSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluorooctane with MolForge

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

Launch Full Analysis

Related Compounds

Perfluorohexyloctane
CID 10477896
Perfluorohexylethane
CID 2776163
Octane, ethylheptadecafluoro-
CID 53588
1-(Perfluorohexyl)decane
CID 197559
1-(Perfluoro-n-octyl)dodecane
CID 2782209
Perfluorobutylpentane
CID 22002932
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoroicosane
CID 2782207
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorododecane
CID 3028220
1-(Perfluoro-n-octyl)tetradecane
CID 4339355
1,1,1,2,2,3,3,4,4-Nonafluorotridecane
CID 10807503
1,1,1,2,2,3,3,4,4-Nonafluorododecane
CID 10830385
1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-Hexacosafluorohexadecane
CID 12596031

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorooctane?
The IUPAC name of 1,1,1-trifluorooctane (CID 526491) is 1,1,1-trifluorooctane.
What is the SMILES notation for 1,1,1-trifluorooctane?
The canonical SMILES for 1,1,1-trifluorooctane is CCCCCCCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluorooctane?
The InChIKey is FHMDVJKRMUAZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3/c1-2-3-4-5-6-7-8(9,10)11/h2-7H2,1H3.
What are the key properties of 1,1,1-trifluorooctane?
1,1,1-trifluorooctane has a molecular weight of 168.20 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorooctane is sourced from PubChem (CID 526491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).