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

C12H17ClF3NO2 — CID 104701808

IUPACN-[[1-(2-chloroacetyl)-4-methylcyclohexyl]methyl]-2,2,2-trifluoroacetamide
SMILESCC1CCC(CNC(=O)C(F)(F)F)(C(=O)CCl)CC1
InChIInChI=1S/C12H17ClF3NO2/c1-8-2-4-11(5-3-8,9(18)6-13)7-17-10(19)12(14,15)16/h8H,2-7H2,1H3,(H,17,19)
InChIKeyWPXWSDOHGXJVFL-UHFFFAOYSA-N
MW299.72 g/mol
LogP2.67
Rot. Bonds4

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

N-[[1-(2-chloroacetyl)-4-methylcyclohexyl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 104701808) has the molecular formula C12H17ClF3NO2 and a molecular weight of 299.72 g/mol. Its IUPAC name is N-[[1-(2-chloroacetyl)-4-methylcyclohexyl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[1-(2-chloroacetyl)-4-methylcyclohexyl]methyl]-2,2,2-trifluoroacetamide
PubChem CID104701808
Molecular FormulaC12H17ClF3NO2
Molecular Weight299.72 g/mol
Exact Mass299.09
IUPAC NameN-[[1-(2-chloroacetyl)-4-methylcyclohexyl]methyl]-2,2,2-trifluoroacetamide
SMILESCC1CCC(CNC(=O)C(F)(F)F)(C(=O)CCl)CC1
InChIInChI=1S/C12H17ClF3NO2/c1-8-2-4-11(5-3-8,9(18)6-13)7-17-10(19)12(14,15)16/h8H,2-7H2,1H3,(H,17,19)
InChIKeyWPXWSDOHGXJVFL-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-chloroacetyl)-4-methylcyclohexyl]-2,2,2-trifluoroacetamide
CID 104701059
4-methyl-1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115442989
N-[[1-(2-chloroacetyl)cycloheptyl]methyl]acetamide
CID 104701757
1-(aminomethyl)-4-methyl-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide
CID 113310520
N-[2-(2-chloroacetyl)-2-methylcyclopentyl]-2,2,2-trifluoroacetamide
CID 104701916
N-[(1-ethylcyclopentyl)methyl]-2,2,2-trifluoroacetamide
CID 103766554
2,2,2-trifluoro-N-[(1,3,3,5-tetramethylcyclohexyl)methyl]acetamide
CID 20692121
N-[1-(2-chloroacetyl)cyclopentyl]-2,2,2-trifluoroacetamide
CID 104701012
1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442563
2,2,2-trifluoro-N-[(3-methylcyclopentyl)methyl]acetamide
CID 107415477
1-[[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 103930383
1-[(3-cyclopentylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440979

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloroacetyl)-4-methylcyclohexyl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[1-(2-chloroacetyl)-4-methylcyclohexyl]methyl]-2,2,2-trifluoroacetamide (CID 104701808) is N-[[1-(2-chloroacetyl)-4-methylcyclohexyl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[1-(2-chloroacetyl)-4-methylcyclohexyl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[1-(2-chloroacetyl)-4-methylcyclohexyl]methyl]-2,2,2-trifluoroacetamide is CC1CCC(CNC(=O)C(F)(F)F)(C(=O)CCl)CC1.
What is the InChIKey of N-[[1-(2-chloroacetyl)-4-methylcyclohexyl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is WPXWSDOHGXJVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF3NO2/c1-8-2-4-11(5-3-8,9(18)6-13)7-17-10(19)12(14,15)16/h8H,2-7H2,1H3,(H,17,19).
What are the key properties of N-[[1-(2-chloroacetyl)-4-methylcyclohexyl]methyl]-2,2,2-trifluoroacetamide?
N-[[1-(2-chloroacetyl)-4-methylcyclohexyl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 299.72 g/mol, XLogP of 2.67, 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-methylcyclohexyl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 104701808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).