N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)benzamide

C12H11BrF5NO — CID 107491591

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)benzamide
SMILESO=C(c1cccc(C(F)(F)F)c1)N(CCBr)CC(F)F
InChIInChI=1S/C12H11BrF5NO/c13-4-5-19(7-10(14)15)11(20)8-2-1-3-9(6-8)12(16,17)18/h1-3,6,10H,4-5,7H2
InChIKeyZIIMIBHYBSBHDN-UHFFFAOYSA-N
MW360.12 g/mol
LogP3.81
Rot. Bonds5

About N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)benzamide

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)benzamide (PubChem CID 107491591) has the molecular formula C12H11BrF5NO and a molecular weight of 360.12 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)benzamide
PubChem CID107491591
Molecular FormulaC12H11BrF5NO
Molecular Weight360.12 g/mol
Exact Mass358.99
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)benzamide
SMILESO=C(c1cccc(C(F)(F)F)c1)N(CCBr)CC(F)F
InChIInChI=1S/C12H11BrF5NO/c13-4-5-19(7-10(14)15)11(20)8-2-1-3-9(6-8)12(16,17)18/h1-3,6,10H,4-5,7H2
InChIKeyZIIMIBHYBSBHDN-UHFFFAOYSA-N
XLogP3.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.12
LogP ≤ 53.81
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-(3-bromopropyl)-N-ethyl-3-(trifluoromethyl)benzamide
CID 113469197
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydroxybenzamide
CID 107729136
N-(2-bromoethyl)-N-cyclobutyl-3-(trifluoromethyl)benzamide
CID 102873211
N-(2-bromoethyl)-3-chloro-N-(2,2-difluoroethyl)-4-iodobenzamide
CID 107491616
N-(2-bromoethyl)-2,6-dichloro-N-(2,2-difluoroethyl)benzamide
CID 107491837
N-(2-hydroxyethyl)-N-propyl-3-(trifluoromethyl)benzamide
CID 60655793
N-(2-bromoethyl)-3-(trifluoromethyl)benzamide
CID 3500236
N-(2-bromoethyl)-3-hydroxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107492577
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 79380762
N-decyl-N-ethyl-3-(trifluoromethyl)benzamide
CID 91726464
N-benzyl-3-(trifluoromethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 42698347
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-6-methylpyridine-3-carboxamide
CID 107491529

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)benzamide (CID 107491591) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)benzamide is O=C(c1cccc(C(F)(F)F)c1)N(CCBr)CC(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is ZIIMIBHYBSBHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF5NO/c13-4-5-19(7-10(14)15)11(20)8-2-1-3-9(6-8)12(16,17)18/h1-3,6,10H,4-5,7H2.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)benzamide?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 360.12 g/mol, XLogP of 3.81, 5 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-difluoroethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 107491591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).