4-(trifluoromethyl)cyclohex-3-ene-1-carbonyl chloride

C8H8ClF3O — CID 162596737

IUPAC4-(trifluoromethyl)cyclohex-3-ene-1-carbonyl chloride
SMILESO=C(Cl)C1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C8H8ClF3O/c9-7(13)5-1-3-6(4-2-5)8(10,11)12/h3,5H,1-2,4H2
InChIKeyGMMFHSIJBBDYGS-UHFFFAOYSA-N
MW212.60 g/mol
LogP3.04
Rot. Bonds1

About 4-(trifluoromethyl)cyclohex-3-ene-1-carbonyl chloride

4-(trifluoromethyl)cyclohex-3-ene-1-carbonyl chloride (PubChem CID 162596737) has the molecular formula C8H8ClF3O and a molecular weight of 212.60 g/mol. Its IUPAC name is 4-(trifluoromethyl)cyclohex-3-ene-1-carbonyl chloride.

Molecular Properties

Compound Name4-(trifluoromethyl)cyclohex-3-ene-1-carbonyl chloride
PubChem CID162596737
Molecular FormulaC8H8ClF3O
Molecular Weight212.60 g/mol
Exact Mass212.02
IUPAC Name4-(trifluoromethyl)cyclohex-3-ene-1-carbonyl chloride
SMILESO=C(Cl)C1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C8H8ClF3O/c9-7(13)5-1-3-6(4-2-5)8(10,11)12/h3,5H,1-2,4H2
InChIKeyGMMFHSIJBBDYGS-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.60
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)cyclohex-3-ene-1-carbonyl chloride?
The IUPAC name of 4-(trifluoromethyl)cyclohex-3-ene-1-carbonyl chloride (CID 162596737) is 4-(trifluoromethyl)cyclohex-3-ene-1-carbonyl chloride.
What is the SMILES notation for 4-(trifluoromethyl)cyclohex-3-ene-1-carbonyl chloride?
The canonical SMILES for 4-(trifluoromethyl)cyclohex-3-ene-1-carbonyl chloride is O=C(Cl)C1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 4-(trifluoromethyl)cyclohex-3-ene-1-carbonyl chloride?
The InChIKey is GMMFHSIJBBDYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3O/c9-7(13)5-1-3-6(4-2-5)8(10,11)12/h3,5H,1-2,4H2.
What are the key properties of 4-(trifluoromethyl)cyclohex-3-ene-1-carbonyl chloride?
4-(trifluoromethyl)cyclohex-3-ene-1-carbonyl chloride has a molecular weight of 212.60 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)cyclohex-3-ene-1-carbonyl chloride is sourced from PubChem (CID 162596737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).