[3-ethyl-5,6,6,6-tetrafluoro-3-(trifluoromethoxy)hexan-2-yl]benzene

C15H17F7O — CID 162348033

IUPAC[3-ethyl-5,6,6,6-tetrafluoro-3-(trifluoromethoxy)hexan-2-yl]benzene
SMILESCCC(CC(F)C(F)(F)F)(OC(F)(F)F)C(C)c1ccccc1
InChIInChI=1S/C15H17F7O/c1-3-13(23-15(20,21)22,9-12(16)14(17,18)19)10(2)11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3
InChIKeyXIUGGKSOWBOIQP-UHFFFAOYSA-N
MW346.29 g/mol
LogP5.77
Rot. Bonds6

About [3-ethyl-5,6,6,6-tetrafluoro-3-(trifluoromethoxy)hexan-2-yl]benzene

[3-ethyl-5,6,6,6-tetrafluoro-3-(trifluoromethoxy)hexan-2-yl]benzene (PubChem CID 162348033) has the molecular formula C15H17F7O and a molecular weight of 346.29 g/mol. Its IUPAC name is [3-ethyl-5,6,6,6-tetrafluoro-3-(trifluoromethoxy)hexan-2-yl]benzene.

Molecular Properties

Compound Name[3-ethyl-5,6,6,6-tetrafluoro-3-(trifluoromethoxy)hexan-2-yl]benzene
PubChem CID162348033
Molecular FormulaC15H17F7O
Molecular Weight346.29 g/mol
Exact Mass346.12
IUPAC Name[3-ethyl-5,6,6,6-tetrafluoro-3-(trifluoromethoxy)hexan-2-yl]benzene
SMILESCCC(CC(F)C(F)(F)F)(OC(F)(F)F)C(C)c1ccccc1
InChIInChI=1S/C15H17F7O/c1-3-13(23-15(20,21)22,9-12(16)14(17,18)19)10(2)11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3
InChIKeyXIUGGKSOWBOIQP-UHFFFAOYSA-N
XLogP5.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.29
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

CID 67364788
CID 67364788
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CID 174717015
(2-ethyl-1,1,1-trifluoro-4-phenylpentan-2-yl)benzene
CID 134214905
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CID 113303770
2-ethyl-2-hydroxy-3-phenylbutanoic acid
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CID 155261627
2,2-difluoro-1-phenylbutan-1-ol
CID 15783630
1,1,1-trifluoro-4-phenylpentane-2-sulfonamide
CID 114827711
ethane;[(2S)-1,1,1-trifluoropentan-2-yl]benzene
CID 170769843
[fluoro(phenyl)methyl] trifluoromethanesulfonate
CID 175221512
(1,1,1-trifluoro-3-methoxypropan-2-yl)benzene
CID 176962079

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-5,6,6,6-tetrafluoro-3-(trifluoromethoxy)hexan-2-yl]benzene?
The IUPAC name of [3-ethyl-5,6,6,6-tetrafluoro-3-(trifluoromethoxy)hexan-2-yl]benzene (CID 162348033) is [3-ethyl-5,6,6,6-tetrafluoro-3-(trifluoromethoxy)hexan-2-yl]benzene.
What is the SMILES notation for [3-ethyl-5,6,6,6-tetrafluoro-3-(trifluoromethoxy)hexan-2-yl]benzene?
The canonical SMILES for [3-ethyl-5,6,6,6-tetrafluoro-3-(trifluoromethoxy)hexan-2-yl]benzene is CCC(CC(F)C(F)(F)F)(OC(F)(F)F)C(C)c1ccccc1.
What is the InChIKey of [3-ethyl-5,6,6,6-tetrafluoro-3-(trifluoromethoxy)hexan-2-yl]benzene?
The InChIKey is XIUGGKSOWBOIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F7O/c1-3-13(23-15(20,21)22,9-12(16)14(17,18)19)10(2)11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3.
What are the key properties of [3-ethyl-5,6,6,6-tetrafluoro-3-(trifluoromethoxy)hexan-2-yl]benzene?
[3-ethyl-5,6,6,6-tetrafluoro-3-(trifluoromethoxy)hexan-2-yl]benzene has a molecular weight of 346.29 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-5,6,6,6-tetrafluoro-3-(trifluoromethoxy)hexan-2-yl]benzene is sourced from PubChem (CID 162348033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).