[4-(trifluoromethyl)cyclohexyl] 2-chloro-2-methylpropanoate

C11H16ClF3O2 — CID 164738026

IUPAC[4-(trifluoromethyl)cyclohexyl] 2-chloro-2-methylpropanoate
SMILESCC(C)(Cl)C(=O)OC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H16ClF3O2/c1-10(2,12)9(16)17-8-5-3-7(4-6-8)11(13,14)15/h7-8H,3-6H2,1-2H3
InChIKeyQUYUOKIAACOVMC-UHFFFAOYSA-N
MW272.69 g/mol
LogP3.67
Rot. Bonds2

About [4-(trifluoromethyl)cyclohexyl] 2-chloro-2-methylpropanoate

[4-(trifluoromethyl)cyclohexyl] 2-chloro-2-methylpropanoate (PubChem CID 164738026) has the molecular formula C11H16ClF3O2 and a molecular weight of 272.69 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl] 2-chloro-2-methylpropanoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)cyclohexyl] 2-chloro-2-methylpropanoate
PubChem CID164738026
Molecular FormulaC11H16ClF3O2
Molecular Weight272.69 g/mol
Exact Mass272.08
IUPAC Name[4-(trifluoromethyl)cyclohexyl] 2-chloro-2-methylpropanoate
SMILESCC(C)(Cl)C(=O)OC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H16ClF3O2/c1-10(2,12)9(16)17-8-5-3-7(4-6-8)11(13,14)15/h7-8H,3-6H2,1-2H3
InChIKeyQUYUOKIAACOVMC-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 53.67
H-Bond Donors ≤ 50
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-(trifluoromethyl)cyclohexyl] 2-chloro-2-methylpropanoate?
The IUPAC name of [4-(trifluoromethyl)cyclohexyl] 2-chloro-2-methylpropanoate (CID 164738026) is [4-(trifluoromethyl)cyclohexyl] 2-chloro-2-methylpropanoate.
What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl] 2-chloro-2-methylpropanoate?
The canonical SMILES for [4-(trifluoromethyl)cyclohexyl] 2-chloro-2-methylpropanoate is CC(C)(Cl)C(=O)OC1CCC(C(F)(F)F)CC1.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl] 2-chloro-2-methylpropanoate?
The InChIKey is QUYUOKIAACOVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF3O2/c1-10(2,12)9(16)17-8-5-3-7(4-6-8)11(13,14)15/h7-8H,3-6H2,1-2H3.
What are the key properties of [4-(trifluoromethyl)cyclohexyl] 2-chloro-2-methylpropanoate?
[4-(trifluoromethyl)cyclohexyl] 2-chloro-2-methylpropanoate has a molecular weight of 272.69 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)cyclohexyl] 2-chloro-2-methylpropanoate is sourced from PubChem (CID 164738026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).