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

C16H18F12O2 — CID 141392734

IUPAC1,1,1-trifluoro-6-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-2-(trifluoromethyl)hex-4-en-2-ol
SMILESOC(CC=CCC1CCCC(C(O)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H18F12O2/c17-13(18,19)11(29,14(20,21)22)7-2-1-4-9-5-3-6-10(8-9)12(30,15(23,24)25)16(26,27)28/h1-2,9-10,29-30H,3-8H2
InChIKeyFBVBJNCHBNJJEI-UHFFFAOYSA-N
MW470.29 g/mol
LogP5.84
Rot. Bonds5

About 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

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 (PubChem CID 141392734) has the molecular formula C16H18F12O2 and a molecular weight of 470.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,1-trifluoro-6-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-2-(trifluoromethyl)hex-4-en-2-ol
PubChem CID141392734
Molecular FormulaC16H18F12O2
Molecular Weight470.29 g/mol
Exact Mass470.11
IUPAC Name1,1,1-trifluoro-6-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-2-(trifluoromethyl)hex-4-en-2-ol
SMILESOC(CC=CCC1CCCC(C(O)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H18F12O2/c17-13(18,19)11(29,14(20,21)22)7-2-1-4-9-5-3-6-10(8-9)12(30,15(23,24)25)16(26,27)28/h1-2,9-10,29-30H,3-8H2
InChIKeyFBVBJNCHBNJJEI-UHFFFAOYSA-N
XLogP5.84
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.29
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(R)-2-cyclohexyl-1,1,1-trifluoropent-4-en-2-ol
CID 118988123
(Z,2R)-2-cyclohexyl-1,1,1-trifluorohex-4-en-2-ol
CID 134957805
3-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol
CID 23591055
3-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol
CID 23591056
4-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,5,6,7,7-octafluoro-2-(trifluoromethyl)hept-6-en-2-ol
CID 23591065
4-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol
CID 23591066
4-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,5,5,6,7,7-octafluoro-2-(trifluoromethyl)hept-6-en-2-ol
CID 23591067
4-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol
CID 23591068
2-[3-Ethenyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 58388543
2-[3-Ethenyl-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 58388544
3-(3-Cyclohexylprop-2-enyl)-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol
CID 74067355
3-(3-Cyclohexylprop-2-enyl)-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol
CID 74067356

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 141392734) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OC(CC=CCC1CCCC(C(O)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is FBVBJNCHBNJJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F12O2/c17-13(18,19)11(29,14(20,21)22)7-2-1-4-9-5-3-6-10(8-9)12(30,15(23,24)25)16(26,27)28/h1-2,9-10,29-30H,3-8H2.
What are the key properties of 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?
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 has a molecular weight of 470.29 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141392734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).