2-[[(3E)-3-ethylidene-5-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C17H20F12O2 — CID 89165165

IUPAC2-[[(3E)-3-ethylidene-5-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC/C=C1\CC(C)CC(CC(O)(C(F)(F)F)C(F)(F)F)C1CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H20F12O2/c1-3-9-4-8(2)5-10(6-12(30,14(18,19)20)15(21,22)23)11(9)7-13(31,16(24,25)26)17(27,28)29/h3,8,10-11,30-31H,4-7H2,1-2H3/b9-3+
InChIKeyWBALNOZQRVCWFR-YCRREMRBSA-N
MW484.32 g/mol
LogP6.09
Rot. Bonds4

About 2-[[(3E)-3-ethylidene-5-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[[(3E)-3-ethylidene-5-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 89165165) has the molecular formula C17H20F12O2 and a molecular weight of 484.32 g/mol. Its IUPAC name is 2-[[(3E)-3-ethylidene-5-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[[(3E)-3-ethylidene-5-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID89165165
Molecular FormulaC17H20F12O2
Molecular Weight484.32 g/mol
Exact Mass484.13
IUPAC Name2-[[(3E)-3-ethylidene-5-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC/C=C1\CC(C)CC(CC(O)(C(F)(F)F)C(F)(F)F)C1CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H20F12O2/c1-3-9-4-8(2)5-10(6-12(30,14(18,19)20)15(21,22)23)11(9)7-13(31,16(24,25)26)17(27,28)29/h3,8,10-11,30-31H,4-7H2,1-2H3/b9-3+
InChIKeyWBALNOZQRVCWFR-YCRREMRBSA-N
XLogP6.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.32
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(3E)-3-ethylidene-5-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

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4-Cadinen-11,13-diol
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2-[(2R,4aS,8aR)-8-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl]propan-2-ol
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2-[4-(2,5-Dimethylhexa-2,4-dien-3-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 88911742
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CID 89105696
2-[[3-[(Z)-but-2-enyl]-4-methylcyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
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1,1,1-Trifluoro-6-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-2-(trifluoromethyl)hex-4-en-2-ol
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2-(2-Bicyclo[2.2.2]oct-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
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(2S)-5-[2-[1,2-dimethyl-6-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclohexyl]ethyl]-2,4a-dimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol;ethane
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Frequently Asked Questions

What is the IUPAC name of 2-[[(3E)-3-ethylidene-5-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[[(3E)-3-ethylidene-5-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 89165165) is 2-[[(3E)-3-ethylidene-5-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[[(3E)-3-ethylidene-5-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[[(3E)-3-ethylidene-5-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is C/C=C1\CC(C)CC(CC(O)(C(F)(F)F)C(F)(F)F)C1CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[[(3E)-3-ethylidene-5-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is WBALNOZQRVCWFR-YCRREMRBSA-N. The full InChI is InChI=1S/C17H20F12O2/c1-3-9-4-8(2)5-10(6-12(30,14(18,19)20)15(21,22)23)11(9)7-13(31,16(24,25)26)17(27,28)29/h3,8,10-11,30-31H,4-7H2,1-2H3/b9-3+.
What are the key properties of 2-[[(3E)-3-ethylidene-5-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[[(3E)-3-ethylidene-5-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 484.32 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E)-3-ethylidene-5-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 89165165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).