(4S)-1,1,1-trifluoro-5-methoxy-4-methylhexane

C8H15F3O — CID 126757437

IUPAC(4S)-1,1,1-trifluoro-5-methoxy-4-methylhexane
SMILESCOC(C)[C@@H](C)CCC(F)(F)F
InChIInChI=1S/C8H15F3O/c1-6(7(2)12-3)4-5-8(9,10)11/h6-7H,4-5H2,1-3H3/t6-,7?/m0/s1
InChIKeyXELSLYGUTUESQK-PKPIPKONSA-N
MW184.20 g/mol
LogP3.00
Rot. Bonds4

About (4S)-1,1,1-trifluoro-5-methoxy-4-methylhexane

(4S)-1,1,1-trifluoro-5-methoxy-4-methylhexane (PubChem CID 126757437) has the molecular formula C8H15F3O and a molecular weight of 184.20 g/mol. Its IUPAC name is (4S)-1,1,1-trifluoro-5-methoxy-4-methylhexane.

Molecular Properties

Compound Name(4S)-1,1,1-trifluoro-5-methoxy-4-methylhexane
PubChem CID126757437
Molecular FormulaC8H15F3O
Molecular Weight184.20 g/mol
Exact Mass184.11
IUPAC Name(4S)-1,1,1-trifluoro-5-methoxy-4-methylhexane
SMILESCOC(C)[C@@H](C)CCC(F)(F)F
InChIInChI=1S/C8H15F3O/c1-6(7(2)12-3)4-5-8(9,10)11/h6-7H,4-5H2,1-3H3/t6-,7?/m0/s1
InChIKeyXELSLYGUTUESQK-PKPIPKONSA-N
XLogP3.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Trifluoro-methyl-4-methyltetrahydropyran
CID 129270069
(2R)-4-ethyl-1,1,1-trifluorohexan-2-ol
CID 18396349
1-(Difluoromethoxy)-4-methylcyclohexane
CID 18710872
1,1,1,2,2,3,4,5,6,6,6-Undecafluoro-5-methoxy-3-methyl-4-propan-2-ylhexane
CID 19761923
2-Ethoxy-1,1,1,2,3,4,5,5,6,6,6-undecafluoro-4-methyl-3-propan-2-ylhexane
CID 19761925
1,1,1-Trifluoro-3-hydroperoxy-2,4-dimethylhexane
CID 20771622
1alpha-Methyl-4alpha-(trifluoromethoxy)cyclohexane
CID 21137295
4-Ethyl-1,1,1-trifluorohexan-2-ol
CID 23293301
1,1,1-Trifluoro-2-methoxy-4-methylpentane
CID 23395519
4-Ethyl-2-methyl-2-(trifluoromethyl)oxolane
CID 57682252
(5R)-5-ethyl-3,3-difluoro-2,4-dimethyloxolane
CID 58685987
(2S,5R)-5-ethyl-3,3-difluoro-2,4-dimethyloxolane
CID 58995246

Frequently Asked Questions

What is the IUPAC name of (4S)-1,1,1-trifluoro-5-methoxy-4-methylhexane?
The IUPAC name of (4S)-1,1,1-trifluoro-5-methoxy-4-methylhexane (CID 126757437) is (4S)-1,1,1-trifluoro-5-methoxy-4-methylhexane.
What is the SMILES notation for (4S)-1,1,1-trifluoro-5-methoxy-4-methylhexane?
The canonical SMILES for (4S)-1,1,1-trifluoro-5-methoxy-4-methylhexane is COC(C)[C@@H](C)CCC(F)(F)F.
What is the InChIKey of (4S)-1,1,1-trifluoro-5-methoxy-4-methylhexane?
The InChIKey is XELSLYGUTUESQK-PKPIPKONSA-N. The full InChI is InChI=1S/C8H15F3O/c1-6(7(2)12-3)4-5-8(9,10)11/h6-7H,4-5H2,1-3H3/t6-,7?/m0/s1.
What are the key properties of (4S)-1,1,1-trifluoro-5-methoxy-4-methylhexane?
(4S)-1,1,1-trifluoro-5-methoxy-4-methylhexane has a molecular weight of 184.20 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1,1,1-trifluoro-5-methoxy-4-methylhexane is sourced from PubChem (CID 126757437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).