N-(3-bromopropyl)-N-ethyl-3-(trifluoromethyl)benzamide

C13H15BrF3NO — CID 113469197

IUPACN-(3-bromopropyl)-N-ethyl-3-(trifluoromethyl)benzamide
SMILESCCN(CCCBr)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15BrF3NO/c1-2-18(8-4-7-14)12(19)10-5-3-6-11(9-10)13(15,16)17/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyWINAVXDXRXHJCD-UHFFFAOYSA-N
MW338.17 g/mol
LogP3.95
Rot. Bonds5

About N-(3-bromopropyl)-N-ethyl-3-(trifluoromethyl)benzamide

N-(3-bromopropyl)-N-ethyl-3-(trifluoromethyl)benzamide (PubChem CID 113469197) has the molecular formula C13H15BrF3NO and a molecular weight of 338.17 g/mol. Its IUPAC name is N-(3-bromopropyl)-N-ethyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-N-ethyl-3-(trifluoromethyl)benzamide
PubChem CID113469197
Molecular FormulaC13H15BrF3NO
Molecular Weight338.17 g/mol
Exact Mass337.03
IUPAC NameN-(3-bromopropyl)-N-ethyl-3-(trifluoromethyl)benzamide
SMILESCCN(CCCBr)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15BrF3NO/c1-2-18(8-4-7-14)12(19)10-5-3-6-11(9-10)13(15,16)17/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyWINAVXDXRXHJCD-UHFFFAOYSA-N
XLogP3.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 53.95
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-decyl-N-ethyl-3-(trifluoromethyl)benzamide
CID 91726464
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 79380762
methyl 3-[ethyl-[3-(trifluoromethyl)benzoyl]amino]propanoate
CID 61011016
methyl 2-[ethyl-[3-(trifluoromethyl)benzoyl]amino]acetate
CID 61383269
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)benzamide
CID 107491591
N-(2-hydroxyethyl)-N-propyl-3-(trifluoromethyl)benzamide
CID 60655793
N-[3-(diethylcarbamoyl)phenyl]-3-(trifluoromethyl)benzamide
CID 17435315
3-bromo-N-(2-bromoethyl)-N-ethylbenzamide
CID 80659958
N-(2-bromoethyl)-N-cyclobutyl-3-(trifluoromethyl)benzamide
CID 102873211
N-(2-bromoethyl)-3-chloro-N-ethylbenzamide
CID 80661039
N-(2-bromoethyl)-3-(trifluoromethyl)benzamide
CID 3500236
N-(2-bromoethyl)-N-ethyl-3-methoxybenzamide
CID 80659973

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-N-ethyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-bromopropyl)-N-ethyl-3-(trifluoromethyl)benzamide (CID 113469197) is N-(3-bromopropyl)-N-ethyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-bromopropyl)-N-ethyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-bromopropyl)-N-ethyl-3-(trifluoromethyl)benzamide is CCN(CCCBr)C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(3-bromopropyl)-N-ethyl-3-(trifluoromethyl)benzamide?
The InChIKey is WINAVXDXRXHJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO/c1-2-18(8-4-7-14)12(19)10-5-3-6-11(9-10)13(15,16)17/h3,5-6,9H,2,4,7-8H2,1H3.
What are the key properties of N-(3-bromopropyl)-N-ethyl-3-(trifluoromethyl)benzamide?
N-(3-bromopropyl)-N-ethyl-3-(trifluoromethyl)benzamide has a molecular weight of 338.17 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-N-ethyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 113469197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).