N-[1-(3-bromo-2-oxopropyl)cyclohexyl]-2,2,2-trifluoroacetamide

C11H15BrF3NO2 — CID 104701432

IUPACN-[1-(3-bromo-2-oxopropyl)cyclohexyl]-2,2,2-trifluoroacetamide
SMILESO=C(CBr)CC1(NC(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C11H15BrF3NO2/c12-7-8(17)6-10(4-2-1-3-5-10)16-9(18)11(13,14)15/h1-7H2,(H,16,18)
InChIKeyBORRYNNZYJBFNG-UHFFFAOYSA-N
MW330.14 g/mol
LogP2.72
Rot. Bonds4

About N-[1-(3-bromo-2-oxopropyl)cyclohexyl]-2,2,2-trifluoroacetamide

N-[1-(3-bromo-2-oxopropyl)cyclohexyl]-2,2,2-trifluoroacetamide (PubChem CID 104701432) has the molecular formula C11H15BrF3NO2 and a molecular weight of 330.14 g/mol. Its IUPAC name is N-[1-(3-bromo-2-oxopropyl)cyclohexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-(3-bromo-2-oxopropyl)cyclohexyl]-2,2,2-trifluoroacetamide
PubChem CID104701432
Molecular FormulaC11H15BrF3NO2
Molecular Weight330.14 g/mol
Exact Mass329.02
IUPAC NameN-[1-(3-bromo-2-oxopropyl)cyclohexyl]-2,2,2-trifluoroacetamide
SMILESO=C(CBr)CC1(NC(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C11H15BrF3NO2/c12-7-8(17)6-10(4-2-1-3-5-10)16-9(18)11(13,14)15/h1-7H2,(H,16,18)
InChIKeyBORRYNNZYJBFNG-UHFFFAOYSA-N
XLogP2.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(3-bromo-2-oxopropyl)cyclohexyl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]acetic acid
CID 64672154
2-[1-[(2,2,2-trifluoroacetyl)amino]cyclobutyl]acetic acid
CID 79846628
N-(1-ethylcyclobutyl)-2,2,2-trifluoroacetamide
CID 115673150
N-[1-(2-chloroacetyl)cyclopentyl]-2,2,2-trifluoroacetamide
CID 104701012
[1-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 100946582
[1-(2,2,2-tribromoethyl)cyclohexyl]carbamic acid
CID 70525167
2-[1-(2,2,2-trifluoroethoxycarbonylamino)cyclohexyl]acetic acid
CID 64673107
2-[1-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]cyclopentyl]acetic acid
CID 103309204
N-[(1-ethylcyclopentyl)methyl]-2,2,2-trifluoroacetamide
CID 103766554
2-amino-N-[1-(hydroxymethyl)cyclohexyl]-2-methylpropanamide
CID 62550986
N-(1-ethylcyclopentyl)-2,2-dimethylpropanamide
CID 58542277
2-[1-(cyclooctanecarbonylamino)cyclohexyl]acetic acid
CID 65019610

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-2-oxopropyl)cyclohexyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-(3-bromo-2-oxopropyl)cyclohexyl]-2,2,2-trifluoroacetamide (CID 104701432) is N-[1-(3-bromo-2-oxopropyl)cyclohexyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-(3-bromo-2-oxopropyl)cyclohexyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-(3-bromo-2-oxopropyl)cyclohexyl]-2,2,2-trifluoroacetamide is O=C(CBr)CC1(NC(=O)C(F)(F)F)CCCCC1.
What is the InChIKey of N-[1-(3-bromo-2-oxopropyl)cyclohexyl]-2,2,2-trifluoroacetamide?
The InChIKey is BORRYNNZYJBFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF3NO2/c12-7-8(17)6-10(4-2-1-3-5-10)16-9(18)11(13,14)15/h1-7H2,(H,16,18).
What are the key properties of N-[1-(3-bromo-2-oxopropyl)cyclohexyl]-2,2,2-trifluoroacetamide?
N-[1-(3-bromo-2-oxopropyl)cyclohexyl]-2,2,2-trifluoroacetamide has a molecular weight of 330.14 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-2-oxopropyl)cyclohexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 104701432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).