N-(4-bromocyclohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

C14H21BrF3NO — CID 104622785

IUPACN-(4-bromocyclohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NC1CCC(Br)CC1)C1CCCCC1C(F)(F)F
InChIInChI=1S/C14H21BrF3NO/c15-9-5-7-10(8-6-9)19-13(20)11-3-1-2-4-12(11)14(16,17)18/h9-12H,1-8H2,(H,19,20)
InChIKeyBDLGMAGMOBLYKB-UHFFFAOYSA-N
MW356.23 g/mol
LogP4.18
Rot. Bonds2

About N-(4-bromocyclohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-(4-bromocyclohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 104622785) has the molecular formula C14H21BrF3NO and a molecular weight of 356.23 g/mol. Its IUPAC name is N-(4-bromocyclohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromocyclohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID104622785
Molecular FormulaC14H21BrF3NO
Molecular Weight356.23 g/mol
Exact Mass355.08
IUPAC NameN-(4-bromocyclohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NC1CCC(Br)CC1)C1CCCCC1C(F)(F)F
InChIInChI=1S/C14H21BrF3NO/c15-9-5-7-10(8-6-9)19-13(20)11-3-1-2-4-12(11)14(16,17)18/h9-12H,1-8H2,(H,19,20)
InChIKeyBDLGMAGMOBLYKB-UHFFFAOYSA-N
XLogP4.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 54.18
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-cyclopentyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 113224088
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107845636
N-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622783
cis-(1R,2S)-2-(trifluoromethyl)cyclohexane-1-carbonyl fluoride
CID 45081770
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622347
N-(3-bromo-2,2-dimethylpropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622805
2-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103978245
2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 4206055
cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate
CID 129381648
N-prop-2-enyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583697
cyclopropyl-[2-(trifluoromethyl)cyclohexyl]methanone
CID 105107408
N-(2-bromophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 47244785

Frequently Asked Questions

What is the IUPAC name of N-(4-bromocyclohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(4-bromocyclohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 104622785) is N-(4-bromocyclohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-bromocyclohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(4-bromocyclohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(NC1CCC(Br)CC1)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-(4-bromocyclohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is BDLGMAGMOBLYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrF3NO/c15-9-5-7-10(8-6-9)19-13(20)11-3-1-2-4-12(11)14(16,17)18/h9-12H,1-8H2,(H,19,20).
What are the key properties of N-(4-bromocyclohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(4-bromocyclohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 356.23 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromocyclohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 104622785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).