2-bromo-3-methyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide

C12H19BrF3NO — CID 43700688

IUPAC2-bromo-3-methyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide
SMILESCC(C)C(Br)C(=O)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H19BrF3NO/c1-7(2)10(13)11(18)17-9-5-3-4-8(6-9)12(14,15)16/h7-10H,3-6H2,1-2H3,(H,17,18)
InChIKeyKKJLPVRVGJHGCY-UHFFFAOYSA-N
MW330.19 g/mol
LogP3.64
Rot. Bonds3

About 2-bromo-3-methyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide

2-bromo-3-methyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide (PubChem CID 43700688) has the molecular formula C12H19BrF3NO and a molecular weight of 330.19 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide
PubChem CID43700688
Molecular FormulaC12H19BrF3NO
Molecular Weight330.19 g/mol
Exact Mass329.06
IUPAC Name2-bromo-3-methyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide
SMILESCC(C)C(Br)C(=O)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H19BrF3NO/c1-7(2)10(13)11(18)17-9-5-3-4-8(6-9)12(14,15)16/h7-10H,3-6H2,1-2H3,(H,17,18)
InChIKeyKKJLPVRVGJHGCY-UHFFFAOYSA-N
XLogP3.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-3-methyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide 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-bromo-N-cyclohexyl-3-methylbutanamide
CID 15437231
2-bromo-3-methyl-N-(2-methylcyclohexyl)butanamide
CID 24704184
4,4,4-trifluoro-N-[(1R)-2-methylcyclohexyl]butanamide
CID 137472622
2-bromo-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]butanamide
CID 43701259
2-bromo-3-methyl-N-[2-(trifluoromethyl)cyclohexyl]butanamide
CID 43701269
N-[3-(trifluoromethyl)cyclohexyl]butanamide
CID 51075361
N-[3-(trifluoromethyl)cyclohexyl]propanamide
CID 51075362
3-methyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide
CID 51075364
2-methyl-N-[3-(trifluoromethyl)cyclohexyl]propanamide
CID 51076209
2,2-dimethyl-N-[3-(trifluoromethyl)cyclohexyl]propanamide
CID 51076445
2-methyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide
CID 51076525
N-[2-(trifluoromethyl)cyclohexyl]butanamide
CID 60722447

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide?
The IUPAC name of 2-bromo-3-methyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide (CID 43700688) is 2-bromo-3-methyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide.
What is the SMILES notation for 2-bromo-3-methyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide?
The canonical SMILES for 2-bromo-3-methyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide is CC(C)C(Br)C(=O)NC1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-bromo-3-methyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide?
The InChIKey is KKJLPVRVGJHGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrF3NO/c1-7(2)10(13)11(18)17-9-5-3-4-8(6-9)12(14,15)16/h7-10H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 2-bromo-3-methyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide?
2-bromo-3-methyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide has a molecular weight of 330.19 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide is sourced from PubChem (CID 43700688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).