1,1,1-trifluoro-2-(trifluoromethyl)octan-3-ol

C9H14F6O — CID 103312468

IUPAC1,1,1-trifluoro-2-(trifluoromethyl)octan-3-ol
SMILESCCCCCC(O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6O/c1-2-3-4-5-6(16)7(8(10,11)12)9(13,14)15/h6-7,16H,2-5H2,1H3
InChIKeyJKSOHTDDEJXYGZ-UHFFFAOYSA-N
MW252.20 g/mol
LogP3.67
Rot. Bonds5

About 1,1,1-trifluoro-2-(trifluoromethyl)octan-3-ol

1,1,1-trifluoro-2-(trifluoromethyl)octan-3-ol (PubChem CID 103312468) has the molecular formula C9H14F6O and a molecular weight of 252.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(trifluoromethyl)octan-3-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(trifluoromethyl)octan-3-ol
PubChem CID103312468
Molecular FormulaC9H14F6O
Molecular Weight252.20 g/mol
Exact Mass252.09
IUPAC Name1,1,1-trifluoro-2-(trifluoromethyl)octan-3-ol
SMILESCCCCCC(O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6O/c1-2-3-4-5-6(16)7(8(10,11)12)9(13,14)15/h6-7,16H,2-5H2,1H3
InChIKeyJKSOHTDDEJXYGZ-UHFFFAOYSA-N
XLogP3.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

nonacosane-14,15-diol
CID 91509633
(2R)-1,1,1-trifluoroundecan-2-ol
CID 2779105
(2S)-1,1,1-trifluorodecan-2-ol
CID 10878470
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017
1,1,1-trifluoro-2-(trifluoromethyl)dodecan-3-amine
CID 103311798
pentadecane-4,5-diol
CID 103454846
1-fluoropentadecane-3,4-diol
CID 174316140
(4S)-1,1,1-trifluoronon-2-yn-4-ol
CID 10535800
1,1,1-trifluoro-N-methyl-2-(trifluoromethyl)octan-3-amine
CID 103311819
5-butylundecan-6-ol
CID 89253058
(2R,3S)-dodecane-2,3-diol
CID 163394646
1,1,1-trifluoro-2-(trifluoromethyl)undecane
CID 150236240

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(trifluoromethyl)octan-3-ol?
The IUPAC name of 1,1,1-trifluoro-2-(trifluoromethyl)octan-3-ol (CID 103312468) is 1,1,1-trifluoro-2-(trifluoromethyl)octan-3-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(trifluoromethyl)octan-3-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(trifluoromethyl)octan-3-ol is CCCCCC(O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(trifluoromethyl)octan-3-ol?
The InChIKey is JKSOHTDDEJXYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6O/c1-2-3-4-5-6(16)7(8(10,11)12)9(13,14)15/h6-7,16H,2-5H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-(trifluoromethyl)octan-3-ol?
1,1,1-trifluoro-2-(trifluoromethyl)octan-3-ol has a molecular weight of 252.20 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(trifluoromethyl)octan-3-ol is sourced from PubChem (CID 103312468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).