1,1,1-trifluoro-2-(trifluoromethyl)octane

C9H14F6 — CID 87708107

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

About 1,1,1-trifluoro-2-(trifluoromethyl)octane

1,1,1-trifluoro-2-(trifluoromethyl)octane (PubChem CID 87708107) has the molecular formula C9H14F6 and a molecular weight of 236.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(trifluoromethyl)octane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(trifluoromethyl)octane
PubChem CID87708107
Molecular FormulaC9H14F6
Molecular Weight236.20 g/mol
Exact Mass236.10
IUPAC Name1,1,1-trifluoro-2-(trifluoromethyl)octane
SMILESCCCCCCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6/c1-2-3-4-5-6-7(8(10,11)12)9(13,14)15/h7H,2-6H2,1H3
InChIKeyBKSRVJKKHWWEDI-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-trifluoro-2-(trifluoromethyl)undecane
CID 150236240
(2R)-1,1,1-trifluoroundecan-2-ol
CID 2779105
(2R)-2-bromo-1,1,1-trifluorodecane
CID 98120472
1,1,1-trifluoroundecane-2-thiol
CID 139974257
(2S)-1,1,1-trifluorodecan-2-ol
CID 10878470
11,11,12,13,14,15,15-heptafluoro-10,16-di(nonyl)-12,13,14-tris(trifluoromethyl)pentacosane
CID 58991617
7-(1,1,1-trifluoropropan-2-yl)tetradecane
CID 155261699
7-(1,1,1-trifluoro-2-methylpropan-2-yl)pentadecane
CID 172743472
1-methyl-1-[1,1,1-trifluoro-2-(1-methylcyclohexyl)oxy-3-(trifluoromethyl)undecan-2-yl]oxycyclohexane
CID 152563114
1,1,1-trifluoro-2-(trifluoromethyl)dodecan-3-amine
CID 103311798
(5R)-5-(trifluoromethylsulfanyl)pentadecane
CID 132524326
6-(3,3,4,4,4-pentafluorobutyl)dodecane
CID 126695237

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(trifluoromethyl)octane?
The IUPAC name of 1,1,1-trifluoro-2-(trifluoromethyl)octane (CID 87708107) is 1,1,1-trifluoro-2-(trifluoromethyl)octane.
What is the SMILES notation for 1,1,1-trifluoro-2-(trifluoromethyl)octane?
The canonical SMILES for 1,1,1-trifluoro-2-(trifluoromethyl)octane is CCCCCCC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(trifluoromethyl)octane?
The InChIKey is BKSRVJKKHWWEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6/c1-2-3-4-5-6-7(8(10,11)12)9(13,14)15/h7H,2-6H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-(trifluoromethyl)octane?
1,1,1-trifluoro-2-(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-2-(trifluoromethyl)octane is sourced from PubChem (CID 87708107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).