N-(3-bromo-4-methoxybutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

C13H21BrF3NO2 — CID 106244823

IUPACN-(3-bromo-4-methoxybutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCOCC(Br)CCNC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H21BrF3NO2/c1-20-8-11(14)5-6-18-12(19)9-3-2-4-10(7-9)13(15,16)17/h9-11H,2-8H2,1H3,(H,18,19)
InChIKeyAPXPYAWVOREXTF-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.27
Rot. Bonds6

About N-(3-bromo-4-methoxybutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

N-(3-bromo-4-methoxybutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 106244823) has the molecular formula C13H21BrF3NO2 and a molecular weight of 360.21 g/mol. Its IUPAC name is N-(3-bromo-4-methoxybutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxybutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID106244823
Molecular FormulaC13H21BrF3NO2
Molecular Weight360.21 g/mol
Exact Mass359.07
IUPAC NameN-(3-bromo-4-methoxybutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCOCC(Br)CCNC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H21BrF3NO2/c1-20-8-11(14)5-6-18-12(19)9-3-2-4-10(7-9)13(15,16)17/h9-11H,2-8H2,1H3,(H,18,19)
InChIKeyAPXPYAWVOREXTF-UHFFFAOYSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-bromo-4-methoxybutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide 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

N-(4-bromopentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106131544
N-(3-hydroxy-4-methylpentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 111461165
N-(5-hydroxy-4-methylpentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103861947
N-(4-chloro-1-methoxybutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106155078
N-[2-(ethylamino)ethyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride
CID 119507185
N-(6-hydroxyhexyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103918890
N-(4-chlorobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106845327
N-(3-bromo-4-methoxybutyl)-5-methyloxolane-3-carboxamide
CID 106245074
N-(6-iodohexyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107848037
N-(2-aminopentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115737763
N-(3-bromo-4-methoxybutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 106245359
2,2-dimethyl-3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 81368776

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxybutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(3-bromo-4-methoxybutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 106244823) is N-(3-bromo-4-methoxybutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-bromo-4-methoxybutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(3-bromo-4-methoxybutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is COCC(Br)CCNC(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-(3-bromo-4-methoxybutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is APXPYAWVOREXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrF3NO2/c1-20-8-11(14)5-6-18-12(19)9-3-2-4-10(7-9)13(15,16)17/h9-11H,2-8H2,1H3,(H,18,19).
What are the key properties of N-(3-bromo-4-methoxybutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(3-bromo-4-methoxybutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 360.21 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methoxybutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 106244823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).