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

C7H4F8O2 — CID 21062454

IUPAC2,2-difluoro-1,3-bis(trifluoromethyl)cyclopent-4-ene-1,3-diol
SMILESOC1(C(F)(F)F)C=CC(O)(C(F)(F)F)C1(F)F
InChIInChI=1S/C7H4F8O2/c8-5(9)3(16,6(10,11)12)1-2-4(5,17)7(13,14)15/h1-2,16-17H
InChIKeyVXCOOFNTDMHBCU-UHFFFAOYSA-N
MW272.09 g/mol
LogP1.78
Rot. Bonds

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

2,2-difluoro-1,3-bis(trifluoromethyl)cyclopent-4-ene-1,3-diol (PubChem CID 21062454) has the molecular formula C7H4F8O2 and a molecular weight of 272.09 g/mol. Its IUPAC name is 2,2-difluoro-1,3-bis(trifluoromethyl)cyclopent-4-ene-1,3-diol.

Molecular Properties

Compound Name2,2-difluoro-1,3-bis(trifluoromethyl)cyclopent-4-ene-1,3-diol
PubChem CID21062454
Molecular FormulaC7H4F8O2
Molecular Weight272.09 g/mol
Exact Mass272.01
IUPAC Name2,2-difluoro-1,3-bis(trifluoromethyl)cyclopent-4-ene-1,3-diol
SMILESOC1(C(F)(F)F)C=CC(O)(C(F)(F)F)C1(F)F
InChIInChI=1S/C7H4F8O2/c8-5(9)3(16,6(10,11)12)1-2-4(5,17)7(13,14)15/h1-2,16-17H
InChIKeyVXCOOFNTDMHBCU-UHFFFAOYSA-N
XLogP1.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.09
LogP ≤ 51.78
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 2,2-difluoro-1,3-bis(trifluoromethyl)cyclopent-4-ene-1,3-diol?
The IUPAC name of 2,2-difluoro-1,3-bis(trifluoromethyl)cyclopent-4-ene-1,3-diol (CID 21062454) is 2,2-difluoro-1,3-bis(trifluoromethyl)cyclopent-4-ene-1,3-diol.
What is the SMILES notation for 2,2-difluoro-1,3-bis(trifluoromethyl)cyclopent-4-ene-1,3-diol?
The canonical SMILES for 2,2-difluoro-1,3-bis(trifluoromethyl)cyclopent-4-ene-1,3-diol is OC1(C(F)(F)F)C=CC(O)(C(F)(F)F)C1(F)F.
What is the InChIKey of 2,2-difluoro-1,3-bis(trifluoromethyl)cyclopent-4-ene-1,3-diol?
The InChIKey is VXCOOFNTDMHBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F8O2/c8-5(9)3(16,6(10,11)12)1-2-4(5,17)7(13,14)15/h1-2,16-17H.
What are the key properties of 2,2-difluoro-1,3-bis(trifluoromethyl)cyclopent-4-ene-1,3-diol?
2,2-difluoro-1,3-bis(trifluoromethyl)cyclopent-4-ene-1,3-diol has a molecular weight of 272.09 g/mol, XLogP of 1.78, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1,3-bis(trifluoromethyl)cyclopent-4-ene-1,3-diol is sourced from PubChem (CID 21062454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).