2-(trifluoromethyl)cyclohexa-2,4-diene-1,1-diol

C7H7F3O2 — CID 139674705

IUPAC2-(trifluoromethyl)cyclohexa-2,4-diene-1,1-diol
SMILESOC1(O)CC=CC=C1C(F)(F)F
InChIInChI=1S/C7H7F3O2/c8-7(9,10)5-3-1-2-4-6(5,11)12/h1-3,11-12H,4H2
InChIKeyLDZCICMDKUXLPU-UHFFFAOYSA-N
MW180.12 g/mol
LogP1.12
Rot. Bonds

About 2-(trifluoromethyl)cyclohexa-2,4-diene-1,1-diol

2-(trifluoromethyl)cyclohexa-2,4-diene-1,1-diol (PubChem CID 139674705) has the molecular formula C7H7F3O2 and a molecular weight of 180.12 g/mol. Its IUPAC name is 2-(trifluoromethyl)cyclohexa-2,4-diene-1,1-diol.

Molecular Properties

Compound Name2-(trifluoromethyl)cyclohexa-2,4-diene-1,1-diol
PubChem CID139674705
Molecular FormulaC7H7F3O2
Molecular Weight180.12 g/mol
Exact Mass180.04
IUPAC Name2-(trifluoromethyl)cyclohexa-2,4-diene-1,1-diol
SMILESOC1(O)CC=CC=C1C(F)(F)F
InChIInChI=1S/C7H7F3O2/c8-7(9,10)5-3-1-2-4-6(5,11)12/h1-3,11-12H,4H2
InChIKeyLDZCICMDKUXLPU-UHFFFAOYSA-N
XLogP1.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.12
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)cyclohexa-2,4-diene-1,1-diol?
The IUPAC name of 2-(trifluoromethyl)cyclohexa-2,4-diene-1,1-diol (CID 139674705) is 2-(trifluoromethyl)cyclohexa-2,4-diene-1,1-diol.
What is the SMILES notation for 2-(trifluoromethyl)cyclohexa-2,4-diene-1,1-diol?
The canonical SMILES for 2-(trifluoromethyl)cyclohexa-2,4-diene-1,1-diol is OC1(O)CC=CC=C1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)cyclohexa-2,4-diene-1,1-diol?
The InChIKey is LDZCICMDKUXLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O2/c8-7(9,10)5-3-1-2-4-6(5,11)12/h1-3,11-12H,4H2.
What are the key properties of 2-(trifluoromethyl)cyclohexa-2,4-diene-1,1-diol?
2-(trifluoromethyl)cyclohexa-2,4-diene-1,1-diol has a molecular weight of 180.12 g/mol, XLogP of 1.12, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)cyclohexa-2,4-diene-1,1-diol is sourced from PubChem (CID 139674705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).