(2S,3S)-6,6,6-trifluoro-3-methylhexan-2-ol

C7H13F3O — CID 164673562

IUPAC(2S,3S)-6,6,6-trifluoro-3-methylhexan-2-ol
SMILESC[C@H](O)[C@@H](C)CCC(F)(F)F
InChIInChI=1S/C7H13F3O/c1-5(6(2)11)3-4-7(8,9)10/h5-6,11H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyHHERIGFQFXQNBF-WDSKDSINSA-N
MW170.17 g/mol
LogP2.35
Rot. Bonds3

About (2S,3S)-6,6,6-trifluoro-3-methylhexan-2-ol

(2S,3S)-6,6,6-trifluoro-3-methylhexan-2-ol (PubChem CID 164673562) has the molecular formula C7H13F3O and a molecular weight of 170.17 g/mol. Its IUPAC name is (2S,3S)-6,6,6-trifluoro-3-methylhexan-2-ol.

Molecular Properties

Compound Name(2S,3S)-6,6,6-trifluoro-3-methylhexan-2-ol
PubChem CID164673562
Molecular FormulaC7H13F3O
Molecular Weight170.17 g/mol
Exact Mass170.09
IUPAC Name(2S,3S)-6,6,6-trifluoro-3-methylhexan-2-ol
SMILESC[C@H](O)[C@@H](C)CCC(F)(F)F
InChIInChI=1S/C7H13F3O/c1-5(6(2)11)3-4-7(8,9)10/h5-6,11H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyHHERIGFQFXQNBF-WDSKDSINSA-N
XLogP2.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-6,6,6-trifluoro-3-methylhexan-2-ol?
The IUPAC name of (2S,3S)-6,6,6-trifluoro-3-methylhexan-2-ol (CID 164673562) is (2S,3S)-6,6,6-trifluoro-3-methylhexan-2-ol.
What is the SMILES notation for (2S,3S)-6,6,6-trifluoro-3-methylhexan-2-ol?
The canonical SMILES for (2S,3S)-6,6,6-trifluoro-3-methylhexan-2-ol is C[C@H](O)[C@@H](C)CCC(F)(F)F.
What is the InChIKey of (2S,3S)-6,6,6-trifluoro-3-methylhexan-2-ol?
The InChIKey is HHERIGFQFXQNBF-WDSKDSINSA-N. The full InChI is InChI=1S/C7H13F3O/c1-5(6(2)11)3-4-7(8,9)10/h5-6,11H,3-4H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of (2S,3S)-6,6,6-trifluoro-3-methylhexan-2-ol?
(2S,3S)-6,6,6-trifluoro-3-methylhexan-2-ol has a molecular weight of 170.17 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-6,6,6-trifluoro-3-methylhexan-2-ol is sourced from PubChem (CID 164673562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).