N-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

C12H19BrF3NO — CID 104622783

IUPACN-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)(CBr)NC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C12H19BrF3NO/c1-11(2,7-13)17-10(18)8-5-3-4-6-9(8)12(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyBOMNOLLFJDHXTL-UHFFFAOYSA-N
MW330.19 g/mol
LogP3.64
Rot. Bonds3

About N-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 104622783) has the molecular formula C12H19BrF3NO and a molecular weight of 330.19 g/mol. Its IUPAC name is N-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID104622783
Molecular FormulaC12H19BrF3NO
Molecular Weight330.19 g/mol
Exact Mass329.06
IUPAC NameN-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)(CBr)NC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C12H19BrF3NO/c1-11(2,7-13)17-10(18)8-5-3-4-6-9(8)12(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyBOMNOLLFJDHXTL-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'}

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Related Compounds

N-(3-bromo-2,2-dimethylpropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622805
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107845636
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622515
N-cyclopentyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 113224088
N-(4-bromocyclohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622785
cis-(1R,2S)-2-(trifluoromethyl)cyclohexane-1-carbonyl fluoride
CID 45081770
trans-(1R,2R)-N-[(4S)-4-hydroxy-2,2-dimethylpentyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 124734215
3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104621955
cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate
CID 129381648
N-(3-bromopentyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 113497940
N-prop-2-enyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583697
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103891082

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 104622783) is N-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is CC(C)(CBr)NC(=O)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is BOMNOLLFJDHXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrF3NO/c1-11(2,7-13)17-10(18)8-5-3-4-6-9(8)12(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,18).
What are the key properties of N-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide 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 N-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 104622783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).