1,2,2,3-tetrakis(trifluoromethyl)cyclopent-4-ene-1,3-diol

C9H4F12O2 — CID 21062411

IUPAC1,2,2,3-tetrakis(trifluoromethyl)cyclopent-4-ene-1,3-diol
SMILESOC1(C(F)(F)F)C=CC(O)(C(F)(F)F)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4F12O2/c10-6(11,12)3(22)1-2-4(23,7(13,14)15)5(3,8(16,17)18)9(19,20)21/h1-2,22-23H
InChIKeyKVXCWJHVKUMFNN-UHFFFAOYSA-N
MW372.11 g/mol
LogP3.25
Rot. Bonds

About 1,2,2,3-tetrakis(trifluoromethyl)cyclopent-4-ene-1,3-diol

1,2,2,3-tetrakis(trifluoromethyl)cyclopent-4-ene-1,3-diol (PubChem CID 21062411) has the molecular formula C9H4F12O2 and a molecular weight of 372.11 g/mol. Its IUPAC name is 1,2,2,3-tetrakis(trifluoromethyl)cyclopent-4-ene-1,3-diol.

Molecular Properties

Compound Name1,2,2,3-tetrakis(trifluoromethyl)cyclopent-4-ene-1,3-diol
PubChem CID21062411
Molecular FormulaC9H4F12O2
Molecular Weight372.11 g/mol
Exact Mass372.00
IUPAC Name1,2,2,3-tetrakis(trifluoromethyl)cyclopent-4-ene-1,3-diol
SMILESOC1(C(F)(F)F)C=CC(O)(C(F)(F)F)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4F12O2/c10-6(11,12)3(22)1-2-4(23,7(13,14)15)5(3,8(16,17)18)9(19,20)21/h1-2,22-23H
InChIKeyKVXCWJHVKUMFNN-UHFFFAOYSA-N
XLogP3.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.11
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3-tetrakis(trifluoromethyl)cyclopent-4-ene-1,3-diol?
The IUPAC name of 1,2,2,3-tetrakis(trifluoromethyl)cyclopent-4-ene-1,3-diol (CID 21062411) is 1,2,2,3-tetrakis(trifluoromethyl)cyclopent-4-ene-1,3-diol.
What is the SMILES notation for 1,2,2,3-tetrakis(trifluoromethyl)cyclopent-4-ene-1,3-diol?
The canonical SMILES for 1,2,2,3-tetrakis(trifluoromethyl)cyclopent-4-ene-1,3-diol is OC1(C(F)(F)F)C=CC(O)(C(F)(F)F)C1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,2,2,3-tetrakis(trifluoromethyl)cyclopent-4-ene-1,3-diol?
The InChIKey is KVXCWJHVKUMFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F12O2/c10-6(11,12)3(22)1-2-4(23,7(13,14)15)5(3,8(16,17)18)9(19,20)21/h1-2,22-23H.
What are the key properties of 1,2,2,3-tetrakis(trifluoromethyl)cyclopent-4-ene-1,3-diol?
1,2,2,3-tetrakis(trifluoromethyl)cyclopent-4-ene-1,3-diol has a molecular weight of 372.11 g/mol, XLogP of 3.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3-tetrakis(trifluoromethyl)cyclopent-4-ene-1,3-diol is sourced from PubChem (CID 21062411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).