N-[1-(2-chloroacetyl)-4-ethylcyclohexyl]-2,2,2-trifluoroacetamide

C12H17ClF3NO2 — CID 104701024

IUPACN-[1-(2-chloroacetyl)-4-ethylcyclohexyl]-2,2,2-trifluoroacetamide
SMILESCCC1CCC(NC(=O)C(F)(F)F)(C(=O)CCl)CC1
InChIInChI=1S/C12H17ClF3NO2/c1-2-8-3-5-11(6-4-8,9(18)7-13)17-10(19)12(14,15)16/h8H,2-7H2,1H3,(H,17,19)
InChIKeyQVIULVCFMOEUIA-UHFFFAOYSA-N
MW299.72 g/mol
LogP2.81
Rot. Bonds4

About N-[1-(2-chloroacetyl)-4-ethylcyclohexyl]-2,2,2-trifluoroacetamide

N-[1-(2-chloroacetyl)-4-ethylcyclohexyl]-2,2,2-trifluoroacetamide (PubChem CID 104701024) has the molecular formula C12H17ClF3NO2 and a molecular weight of 299.72 g/mol. Its IUPAC name is N-[1-(2-chloroacetyl)-4-ethylcyclohexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-(2-chloroacetyl)-4-ethylcyclohexyl]-2,2,2-trifluoroacetamide
PubChem CID104701024
Molecular FormulaC12H17ClF3NO2
Molecular Weight299.72 g/mol
Exact Mass299.09
IUPAC NameN-[1-(2-chloroacetyl)-4-ethylcyclohexyl]-2,2,2-trifluoroacetamide
SMILESCCC1CCC(NC(=O)C(F)(F)F)(C(=O)CCl)CC1
InChIInChI=1S/C12H17ClF3NO2/c1-2-8-3-5-11(6-4-8,9(18)7-13)17-10(19)12(14,15)16/h8H,2-7H2,1H3,(H,17,19)
InChIKeyQVIULVCFMOEUIA-UHFFFAOYSA-N
XLogP2.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 52.81
H-Bond Donors ≤ 51
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 N-[1-(2-chloroacetyl)-4-ethylcyclohexyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-(2-chloroacetyl)-4-ethylcyclohexyl]-2,2,2-trifluoroacetamide (CID 104701024) is N-[1-(2-chloroacetyl)-4-ethylcyclohexyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-(2-chloroacetyl)-4-ethylcyclohexyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-(2-chloroacetyl)-4-ethylcyclohexyl]-2,2,2-trifluoroacetamide is CCC1CCC(NC(=O)C(F)(F)F)(C(=O)CCl)CC1.
What is the InChIKey of N-[1-(2-chloroacetyl)-4-ethylcyclohexyl]-2,2,2-trifluoroacetamide?
The InChIKey is QVIULVCFMOEUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF3NO2/c1-2-8-3-5-11(6-4-8,9(18)7-13)17-10(19)12(14,15)16/h8H,2-7H2,1H3,(H,17,19).
What are the key properties of N-[1-(2-chloroacetyl)-4-ethylcyclohexyl]-2,2,2-trifluoroacetamide?
N-[1-(2-chloroacetyl)-4-ethylcyclohexyl]-2,2,2-trifluoroacetamide has a molecular weight of 299.72 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloroacetyl)-4-ethylcyclohexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 104701024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).