N-(4-bromopentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

C13H21BrF3NO — CID 106131544

IUPACN-(4-bromopentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(Br)CCCNC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H21BrF3NO/c1-9(14)4-3-7-18-12(19)10-5-2-6-11(8-10)13(15,16)17/h9-11H,2-8H2,1H3,(H,18,19)
InChIKeyCHFZWPUTFNKFLW-UHFFFAOYSA-N
MW344.22 g/mol
LogP4.03
Rot. Bonds5

About N-(4-bromopentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

N-(4-bromopentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 106131544) has the molecular formula C13H21BrF3NO and a molecular weight of 344.22 g/mol. Its IUPAC name is N-(4-bromopentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromopentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID106131544
Molecular FormulaC13H21BrF3NO
Molecular Weight344.22 g/mol
Exact Mass343.08
IUPAC NameN-(4-bromopentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(Br)CCCNC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H21BrF3NO/c1-9(14)4-3-7-18-12(19)10-5-2-6-11(8-10)13(15,16)17/h9-11H,2-8H2,1H3,(H,18,19)
InChIKeyCHFZWPUTFNKFLW-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(5-hydroxy-4-methylpentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103861947
N-(3-hydroxy-4-methylpentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 111461165
N-(3-bromo-4-methoxybutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106244823
N-(6-hydroxyhexyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103918890
N-(4-chlorobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106845327
N-(6-iodohexyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107848037
6-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]hexanoic acid
CID 78979666
N-[2-(ethylamino)ethyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride
CID 119507185
N-(5-bromo-2,2-dimethylpentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106145635
N-(1-bromo-4-methylpentan-3-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106355181
N-(2-aminopentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115737763
2,2-dimethyl-3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 81368776

Frequently Asked Questions

What is the IUPAC name of N-(4-bromopentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(4-bromopentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 106131544) is N-(4-bromopentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-bromopentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(4-bromopentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is CC(Br)CCCNC(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-(4-bromopentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is CHFZWPUTFNKFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrF3NO/c1-9(14)4-3-7-18-12(19)10-5-2-6-11(8-10)13(15,16)17/h9-11H,2-8H2,1H3,(H,18,19).
What are the key properties of N-(4-bromopentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(4-bromopentyl)-3-(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-(4-bromopentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 106131544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).