N-(3-bromopentyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

C13H21BrF3NO — CID 113497940

IUPACN-(3-bromopentyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCCC(Br)CCNC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H21BrF3NO/c1-2-9(14)7-8-18-12(19)10-5-3-4-6-11(10)13(15,16)17/h9-11H,2-8H2,1H3,(H,18,19)
InChIKeyWHGBLTRAGOMUPM-UHFFFAOYSA-N
MW344.22 g/mol
LogP4.03
Rot. Bonds5

About N-(3-bromopentyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-(3-bromopentyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 113497940) has the molecular formula C13H21BrF3NO and a molecular weight of 344.22 g/mol. Its IUPAC name is N-(3-bromopentyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromopentyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID113497940
Molecular FormulaC13H21BrF3NO
Molecular Weight344.22 g/mol
Exact Mass343.08
IUPAC NameN-(3-bromopentyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCCC(Br)CCNC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H21BrF3NO/c1-2-9(14)7-8-18-12(19)10-5-3-4-6-11(10)13(15,16)17/h9-11H,2-8H2,1H3,(H,18,19)
InChIKeyWHGBLTRAGOMUPM-UHFFFAOYSA-N
XLogP4.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxy-4-methoxybutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103877346
2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
CID 104682094
2-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]pentanoic acid
CID 104621999
N-(4-iodobutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106846363
N-(3-bromo-2,2-dimethylpropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622805
N-(6-iodohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107848446
2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 112700765
(2S)-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
CID 107564252
methyl 2-hydroxy-3-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate
CID 103879541
trans-(1R,2R)-N-[(4S)-4-hydroxy-2,2-dimethylpentyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 124734215
N-prop-2-enyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583697
N-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622783

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopentyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(3-bromopentyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 113497940) is N-(3-bromopentyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-bromopentyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(3-bromopentyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is CCC(Br)CCNC(=O)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-(3-bromopentyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is WHGBLTRAGOMUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrF3NO/c1-2-9(14)7-8-18-12(19)10-5-3-4-6-11(10)13(15,16)17/h9-11H,2-8H2,1H3,(H,18,19).
What are the key properties of N-(3-bromopentyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(3-bromopentyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 344.22 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopentyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 113497940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).