(2S)-1,1,1-trifluoro-2-methylheptan-2-ol

C8H15F3O — CID 147580819

IUPAC(2S)-1,1,1-trifluoro-2-methylheptan-2-ol
SMILESCCCCC[C@](C)(O)C(F)(F)F
InChIInChI=1S/C8H15F3O/c1-3-4-5-6-7(2,12)8(9,10)11/h12H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyFWJSUHIBHGDCAS-ZETCQYMHSA-N
MW184.20 g/mol
LogP2.88
Rot. Bonds4

About (2S)-1,1,1-trifluoro-2-methylheptan-2-ol

(2S)-1,1,1-trifluoro-2-methylheptan-2-ol (PubChem CID 147580819) has the molecular formula C8H15F3O and a molecular weight of 184.20 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-2-methylheptan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-2-methylheptan-2-ol
PubChem CID147580819
Molecular FormulaC8H15F3O
Molecular Weight184.20 g/mol
Exact Mass184.11
IUPAC Name(2S)-1,1,1-trifluoro-2-methylheptan-2-ol
SMILESCCCCC[C@](C)(O)C(F)(F)F
InChIInChI=1S/C8H15F3O/c1-3-4-5-6-7(2,12)8(9,10)11/h12H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyFWJSUHIBHGDCAS-ZETCQYMHSA-N
XLogP2.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 52.88
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

1,1,1,2,2-pentafluoro-3-methylnonan-3-ol
CID 154220543
1-bromo-1,1-difluoro-2-methyloctan-2-ol
CID 107140438
1-bromo-1,1-difluoro-2-methylnonan-2-ol
CID 107140562
1,1,1,6,6,6-hexafluoro-2-methylhexan-2-ol
CID 116535920
1,1,1,2,2,3,3-heptafluoro-4-methyloctan-4-ol
CID 154267693
2,2-difluoro-3-hydroxy-3-methyloctanoic acid
CID 80558605
9-fluoropentacosan-9-ol
CID 139794548
1,1,1-trifluoro-2,2-dimethylheptane
CID 139399706
13-methylheptacosan-13-ol
CID 87343529
2-methyldodecan-2-ol
CID 547702
3-(decylamino)-1,1,1-trifluoro-2-methylpropan-2-ol
CID 157184165
3-hydroxy-2,2,3-trimethyloctanenitrile
CID 80560062

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-2-methylheptan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-2-methylheptan-2-ol (CID 147580819) is (2S)-1,1,1-trifluoro-2-methylheptan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-2-methylheptan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-2-methylheptan-2-ol is CCCCC[C@](C)(O)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-2-methylheptan-2-ol?
The InChIKey is FWJSUHIBHGDCAS-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15F3O/c1-3-4-5-6-7(2,12)8(9,10)11/h12H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-2-methylheptan-2-ol?
(2S)-1,1,1-trifluoro-2-methylheptan-2-ol has a molecular weight of 184.20 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-2-methylheptan-2-ol is sourced from PubChem (CID 147580819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).