(4S)-4-ethyl-1,1,1-trifluoro-5-methylhexane-2,2-diol

C9H17F3O2 — CID 147451457

IUPAC(4S)-4-ethyl-1,1,1-trifluoro-5-methylhexane-2,2-diol
SMILESCC[C@@H](CC(O)(O)C(F)(F)F)C(C)C
InChIInChI=1S/C9H17F3O2/c1-4-7(6(2)3)5-8(13,14)9(10,11)12/h6-7,13-14H,4-5H2,1-3H3/t7-/m0/s1
InChIKeyDYDKSSXLTDJHGI-ZETCQYMHSA-N
MW214.23 g/mol
LogP2.30
Rot. Bonds4

About (4S)-4-ethyl-1,1,1-trifluoro-5-methylhexane-2,2-diol

(4S)-4-ethyl-1,1,1-trifluoro-5-methylhexane-2,2-diol (PubChem CID 147451457) has the molecular formula C9H17F3O2 and a molecular weight of 214.23 g/mol. Its IUPAC name is (4S)-4-ethyl-1,1,1-trifluoro-5-methylhexane-2,2-diol.

Molecular Properties

Compound Name(4S)-4-ethyl-1,1,1-trifluoro-5-methylhexane-2,2-diol
PubChem CID147451457
Molecular FormulaC9H17F3O2
Molecular Weight214.23 g/mol
Exact Mass214.12
IUPAC Name(4S)-4-ethyl-1,1,1-trifluoro-5-methylhexane-2,2-diol
SMILESCC[C@@H](CC(O)(O)C(F)(F)F)C(C)C
InChIInChI=1S/C9H17F3O2/c1-4-7(6(2)3)5-8(13,14)9(10,11)12/h6-7,13-14H,4-5H2,1-3H3/t7-/m0/s1
InChIKeyDYDKSSXLTDJHGI-ZETCQYMHSA-N
XLogP2.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-1,1,1-trifluoro-5,5-dimethylheptane-2,2-diol
CID 123178182
(3R)-3-(fluoromethyl)-2-methylpentane
CID 88580229
3-ethyl-1,1,1-trifluoro-4-methylhexane
CID 147184105
4-ethyl-5-methylhexan-1-ol
CID 87192920
4-ethyl-1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-ol
CID 89360060
5-ethyl-6-methylheptan-1-ol
CID 91402591
3-ethyl-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
CID 137421832
butan-2-yliminotantalum;carbanide;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol)
CID 162498132
3,5-diethylheptane-2,5-diol
CID 114496696
5,5,6,6,6-pentafluorohexan-3-ol
CID 154388893
1-fluoro-2-(fluoromethyl)-3-methylpentan-2-ol
CID 89097736
(3R)-3-ethyl-2-methylhexane
CID 59954424

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-1,1,1-trifluoro-5-methylhexane-2,2-diol?
The IUPAC name of (4S)-4-ethyl-1,1,1-trifluoro-5-methylhexane-2,2-diol (CID 147451457) is (4S)-4-ethyl-1,1,1-trifluoro-5-methylhexane-2,2-diol.
What is the SMILES notation for (4S)-4-ethyl-1,1,1-trifluoro-5-methylhexane-2,2-diol?
The canonical SMILES for (4S)-4-ethyl-1,1,1-trifluoro-5-methylhexane-2,2-diol is CC[C@@H](CC(O)(O)C(F)(F)F)C(C)C.
What is the InChIKey of (4S)-4-ethyl-1,1,1-trifluoro-5-methylhexane-2,2-diol?
The InChIKey is DYDKSSXLTDJHGI-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17F3O2/c1-4-7(6(2)3)5-8(13,14)9(10,11)12/h6-7,13-14H,4-5H2,1-3H3/t7-/m0/s1.
What are the key properties of (4S)-4-ethyl-1,1,1-trifluoro-5-methylhexane-2,2-diol?
(4S)-4-ethyl-1,1,1-trifluoro-5-methylhexane-2,2-diol has a molecular weight of 214.23 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-1,1,1-trifluoro-5-methylhexane-2,2-diol is sourced from PubChem (CID 147451457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).