N-(3-bromo-2,2-dimethylpropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

C13H21BrF3NO — CID 104622805

IUPACN-(3-bromo-2,2-dimethylpropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)(CBr)CNC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H21BrF3NO/c1-12(2,7-14)8-18-11(19)9-5-3-4-6-10(9)13(15,16)17/h9-10H,3-8H2,1-2H3,(H,18,19)
InChIKeyDLBIDCHIJSDPKT-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.89
Rot. Bonds4

About N-(3-bromo-2,2-dimethylpropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-(3-bromo-2,2-dimethylpropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 104622805) has the molecular formula C13H21BrF3NO and a molecular weight of 344.22 g/mol. Its IUPAC name is N-(3-bromo-2,2-dimethylpropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-2,2-dimethylpropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID104622805
Molecular FormulaC13H21BrF3NO
Molecular Weight344.22 g/mol
Exact Mass343.08
IUPAC NameN-(3-bromo-2,2-dimethylpropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)(CBr)CNC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H21BrF3NO/c1-12(2,7-14)8-18-11(19)9-5-3-4-6-10(9)13(15,16)17/h9-10H,3-8H2,1-2H3,(H,18,19)
InChIKeyDLBIDCHIJSDPKT-UHFFFAOYSA-N
XLogP3.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.89
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

trans-(1R,2R)-N-[(4S)-4-hydroxy-2,2-dimethylpentyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 124734215
N-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622783
N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103712516
N-prop-2-enyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583697
N-(3-bromopentyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 113497940
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107845636
N-[(2-aminocyclopentyl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115737026
N-(4-iodobutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106846363
methyl 2-hydroxy-3-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate
CID 103879541
N-(2-amino-2-hydroxyiminoethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622537
N-(6-iodohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107848446
N-cyclopentyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 113224088

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 104622805) is N-(3-bromo-2,2-dimethylpropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-bromo-2,2-dimethylpropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(3-bromo-2,2-dimethylpropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is CC(C)(CBr)CNC(=O)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-(3-bromo-2,2-dimethylpropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is DLBIDCHIJSDPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrF3NO/c1-12(2,7-14)8-18-11(19)9-5-3-4-6-10(9)13(15,16)17/h9-10H,3-8H2,1-2H3,(H,18,19).
What are the key properties of N-(3-bromo-2,2-dimethylpropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(3-bromo-2,2-dimethylpropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 344.22 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2,2-dimethylpropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 104622805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).