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

C9H14F6 — CID 23236514

IUPAC1,1,1-trifluoro-3-(trifluoromethyl)octane
SMILESCCCCCC(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6/c1-2-3-4-5-7(9(13,14)15)6-8(10,11)12/h7H,2-6H2,1H3
InChIKeyONGHBSVHPJEFSC-UHFFFAOYSA-N
MW236.20 g/mol
LogP4.70
Rot. Bonds5

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

1,1,1-trifluoro-3-(trifluoromethyl)octane (PubChem CID 23236514) has the molecular formula C9H14F6 and a molecular weight of 236.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(trifluoromethyl)octane.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(trifluoromethyl)octane
PubChem CID23236514
Molecular FormulaC9H14F6
Molecular Weight236.20 g/mol
Exact Mass236.10
IUPAC Name1,1,1-trifluoro-3-(trifluoromethyl)octane
SMILESCCCCCC(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6/c1-2-3-4-5-7(9(13,14)15)6-8(10,11)12/h7H,2-6H2,1H3
InChIKeyONGHBSVHPJEFSC-UHFFFAOYSA-N
XLogP4.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-9-methyldecane
CID 22011097
3-(Perfluorohexyl)-2-methylpropane
CID 22011095
1,1,1,2,2,3,3,4,4-Nonafluoro-7-methyloctane
CID 22011096
1,1,1,2,2,3,3,4,4-Nonafluoro-6-methylheptane
CID 22011098
Cyclohexane, (1,1,2,3,3,3-hexafluoropropyl)-
CID 10823560
Heptafluoroisopropyl-2,3,5,6-tetrafluoro-benzene
CID 22173776
Difluoromethylcycloheptane
CID 54028758
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexylcycloheptane
CID 59248249
Trifluoromethylcyclooctane
CID 90689410
5-Ethyl-6-iodo-1,1,1,2,2,3,3,4,4-nonafluorooctane
CID 132501147
Cyclopentane, (1,1,2,3,3,3-hexafluoropropyl)-
CID 10632697
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylcyclohexane
CID 10962173

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(trifluoromethyl)octane?
The IUPAC name of 1,1,1-trifluoro-3-(trifluoromethyl)octane (CID 23236514) is 1,1,1-trifluoro-3-(trifluoromethyl)octane.
What is the SMILES notation for 1,1,1-trifluoro-3-(trifluoromethyl)octane?
The canonical SMILES for 1,1,1-trifluoro-3-(trifluoromethyl)octane is CCCCCC(CC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(trifluoromethyl)octane?
The InChIKey is ONGHBSVHPJEFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6/c1-2-3-4-5-7(9(13,14)15)6-8(10,11)12/h7H,2-6H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(trifluoromethyl)octane?
1,1,1-trifluoro-3-(trifluoromethyl)octane has a molecular weight of 236.20 g/mol, XLogP of 4.70, 5 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)octane is sourced from PubChem (CID 23236514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).