4-chloro-2-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diol

C7H6ClF3O2 — CID 142737474

IUPAC4-chloro-2-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diol
SMILESOC1=C(C(F)(F)F)CC(O)(Cl)C=C1
InChIInChI=1S/C7H6ClF3O2/c8-6(13)2-1-5(12)4(3-6)7(9,10)11/h1-2,12-13H,3H2
InChIKeyAQVVPWXROFGZBA-UHFFFAOYSA-N
MW214.57 g/mol
LogP2.25
Rot. Bonds

About 4-chloro-2-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diol

4-chloro-2-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diol (PubChem CID 142737474) has the molecular formula C7H6ClF3O2 and a molecular weight of 214.57 g/mol. Its IUPAC name is 4-chloro-2-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diol.

Molecular Properties

Compound Name4-chloro-2-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diol
PubChem CID142737474
Molecular FormulaC7H6ClF3O2
Molecular Weight214.57 g/mol
Exact Mass214.00
IUPAC Name4-chloro-2-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diol
SMILESOC1=C(C(F)(F)F)CC(O)(Cl)C=C1
InChIInChI=1S/C7H6ClF3O2/c8-6(13)2-1-5(12)4(3-6)7(9,10)11/h1-2,12-13H,3H2
InChIKeyAQVVPWXROFGZBA-UHFFFAOYSA-N
XLogP2.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.57
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diol?
The IUPAC name of 4-chloro-2-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diol (CID 142737474) is 4-chloro-2-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diol.
What is the SMILES notation for 4-chloro-2-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diol?
The canonical SMILES for 4-chloro-2-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diol is OC1=C(C(F)(F)F)CC(O)(Cl)C=C1.
What is the InChIKey of 4-chloro-2-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diol?
The InChIKey is AQVVPWXROFGZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3O2/c8-6(13)2-1-5(12)4(3-6)7(9,10)11/h1-2,12-13H,3H2.
What are the key properties of 4-chloro-2-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diol?
4-chloro-2-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diol has a molecular weight of 214.57 g/mol, XLogP of 2.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diol is sourced from PubChem (CID 142737474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).