2-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(diphenyl)methyl]cyclopent-2-en-1-ol

C21H18F6O2 — CID 101198364

IUPAC2-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(diphenyl)methyl]cyclopent-2-en-1-ol
SMILESOC1CCC=C1C(OC(C(F)(F)F)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18F6O2/c22-20(23,24)18(21(25,26)27)29-19(14-8-3-1-4-9-14,15-10-5-2-6-11-15)16-12-7-13-17(16)28/h1-6,8-12,17-18,28H,7,13H2
InChIKeyNHTFHKBJQCWKNT-UHFFFAOYSA-N
MW416.36 g/mol
LogP5.52
Rot. Bonds5

About 2-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(diphenyl)methyl]cyclopent-2-en-1-ol

2-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(diphenyl)methyl]cyclopent-2-en-1-ol (PubChem CID 101198364) has the molecular formula C21H18F6O2 and a molecular weight of 416.36 g/mol. Its IUPAC name is 2-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(diphenyl)methyl]cyclopent-2-en-1-ol.

Molecular Properties

Compound Name2-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(diphenyl)methyl]cyclopent-2-en-1-ol
PubChem CID101198364
Molecular FormulaC21H18F6O2
Molecular Weight416.36 g/mol
Exact Mass416.12
IUPAC Name2-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(diphenyl)methyl]cyclopent-2-en-1-ol
SMILESOC1CCC=C1C(OC(C(F)(F)F)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18F6O2/c22-20(23,24)18(21(25,26)27)29-19(14-8-3-1-4-9-14,15-10-5-2-6-11-15)16-12-7-13-17(16)28/h1-6,8-12,17-18,28H,7,13H2
InChIKeyNHTFHKBJQCWKNT-UHFFFAOYSA-N
XLogP5.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.36
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[methoxy(diphenyl)methyl]cyclopent-2-en-1-ol
CID 74821853
diphenyl-[5-(2,2,2-trifluoroethoxy)cyclopenten-1-yl]methanol
CID 10980949
2-methylidene-3-(trityloxymethyl)cyclopentan-1-ol
CID 141267645
trityl hypobromite
CID 21394946
trityl cyclopropanecarboxylate
CID 75455178
1-phenyl-2-(trifluoromethoxy)propane-1,1-diol
CID 141388332
(1R)-2-[3,5-bis[(5R)-5-hydroxycyclopenten-1-yl]phenyl]cyclopent-2-en-1-ol
CID 125036537
4-[(4-hydroxycyclohexyl)-diphenylmethyl]cyclohexan-1-ol
CID 139824839
(2S)-2-trityloxyoxirane
CID 142635645
2-trityloxypropane-1,3-diol
CID 174565269
4-(trityloxymethyl)cyclohex-2-ene-1,2-diol
CID 67634186
2-(trityloxymethyl)oxane-3,4-diol
CID 85275479

Frequently Asked Questions

What is the IUPAC name of 2-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(diphenyl)methyl]cyclopent-2-en-1-ol?
The IUPAC name of 2-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(diphenyl)methyl]cyclopent-2-en-1-ol (CID 101198364) is 2-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(diphenyl)methyl]cyclopent-2-en-1-ol.
What is the SMILES notation for 2-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(diphenyl)methyl]cyclopent-2-en-1-ol?
The canonical SMILES for 2-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(diphenyl)methyl]cyclopent-2-en-1-ol is OC1CCC=C1C(OC(C(F)(F)F)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(diphenyl)methyl]cyclopent-2-en-1-ol?
The InChIKey is NHTFHKBJQCWKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6O2/c22-20(23,24)18(21(25,26)27)29-19(14-8-3-1-4-9-14,15-10-5-2-6-11-15)16-12-7-13-17(16)28/h1-6,8-12,17-18,28H,7,13H2.
What are the key properties of 2-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(diphenyl)methyl]cyclopent-2-en-1-ol?
2-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(diphenyl)methyl]cyclopent-2-en-1-ol has a molecular weight of 416.36 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(diphenyl)methyl]cyclopent-2-en-1-ol is sourced from PubChem (CID 101198364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).