N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

C12H16BrF6NO — CID 107492620

IUPACN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(C1CCCCC1C(F)(F)F)N(CCBr)CC(F)(F)F
InChIInChI=1S/C12H16BrF6NO/c13-5-6-20(7-11(14,15)16)10(21)8-3-1-2-4-9(8)12(17,18)19/h8-9H,1-7H2
InChIKeyRNDKHBVNMDIHPL-UHFFFAOYSA-N
MW384.16 g/mol
LogP4.14
Rot. Bonds4

About N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 107492620) has the molecular formula C12H16BrF6NO and a molecular weight of 384.16 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID107492620
Molecular FormulaC12H16BrF6NO
Molecular Weight384.16 g/mol
Exact Mass383.03
IUPAC NameN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(C1CCCCC1C(F)(F)F)N(CCBr)CC(F)(F)F
InChIInChI=1S/C12H16BrF6NO/c13-5-6-20(7-11(14,15)16)10(21)8-3-1-2-4-9(8)12(17,18)19/h8-9H,1-7H2
InChIKeyRNDKHBVNMDIHPL-UHFFFAOYSA-N
XLogP4.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.16
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-N-propyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 112684964
N-cyclopentyl-N-(2-hydroxyethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622417
N-(2-aminoethyl)-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104621885
2-amino-N-butyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 64822616
2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 55011705
N-(3-aminopropyl)-N-cyclobutyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 102873908
N-(3-amino-2-methylpropyl)-N-ethyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104621891
cis-(1R,2S)-2-(trifluoromethyl)cyclohexane-1-carbonyl fluoride
CID 45081770
2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 4206055
N-(2-bromoethyl)-2,2-dimethyl-N-(2,2,2-trifluoroethyl)propanamide
CID 107492479
2-methylsulfanyl-1-[2-(trifluoromethyl)cyclohexyl]ethanone
CID 104622247
2-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60948916

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 107492620) is N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(C1CCCCC1C(F)(F)F)N(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is RNDKHBVNMDIHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF6NO/c13-5-6-20(7-11(14,15)16)10(21)8-3-1-2-4-9(8)12(17,18)19/h8-9H,1-7H2.
What are the key properties of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 384.16 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 107492620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).