N-(2-bromoethyl)-N-butyl-2,4,5-trifluoro-3-hydroxybenzamide

C13H15BrF3NO2 — CID 80659762

IUPACN-(2-bromoethyl)-N-butyl-2,4,5-trifluoro-3-hydroxybenzamide
SMILESCCCCN(CCBr)C(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C13H15BrF3NO2/c1-2-3-5-18(6-4-14)13(20)8-7-9(15)11(17)12(19)10(8)16/h7,19H,2-6H2,1H3
InChIKeyDRKVRSJEMOGKBX-UHFFFAOYSA-N
MW354.17 g/mol
LogP3.45
Rot. Bonds6

About N-(2-bromoethyl)-N-butyl-2,4,5-trifluoro-3-hydroxybenzamide

N-(2-bromoethyl)-N-butyl-2,4,5-trifluoro-3-hydroxybenzamide (PubChem CID 80659762) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butyl-2,4,5-trifluoro-3-hydroxybenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butyl-2,4,5-trifluoro-3-hydroxybenzamide
PubChem CID80659762
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC NameN-(2-bromoethyl)-N-butyl-2,4,5-trifluoro-3-hydroxybenzamide
SMILESCCCCN(CCBr)C(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C13H15BrF3NO2/c1-2-3-5-18(6-4-14)13(20)8-7-9(15)11(17)12(19)10(8)16/h7,19H,2-6H2,1H3
InChIKeyDRKVRSJEMOGKBX-UHFFFAOYSA-N
XLogP3.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-(2-bromoethyl)-N-butyl-2,4,5-trifluoro-3-hydroxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4,5-trifluoro-3-hydroxy-N-(2-hydroxyethyl)-N-propylbenzamide
CID 61425303
N-(2-bromoethyl)-N-butyl-2,4-difluorobenzamide
CID 80662300
N-(2-bromoethyl)-N-butyl-2,6-difluorobenzamide
CID 80658889
N,N-dibutyl-3,4,5-trifluorobenzamide
CID 63188520
N-(2-bromoethyl)-N-butyl-4-chloro-2-methylbenzamide
CID 114028179
5-amino-N,N-dibutyl-2,4-difluorobenzamide
CID 61095334
5-amino-2-bromo-N,N-dibutyl-4-fluorobenzamide
CID 62815244
N-(2-bromoethyl)-N-butyl-2-methylsulfanylbenzamide
CID 80659580
N-(2-bromoethyl)-N-butyl-2-hydroxy-5-methoxybenzamide
CID 80662499
N-(2-bromoethyl)-5-chloro-2-fluoro-N-propylbenzamide
CID 80665950
N-(2-bromoethyl)-N-butyl-1,5-dimethylpyrazole-4-carboxamide
CID 80658700
ethyl 2-[ethyl-(2,4,5-trifluoro-3-hydroxybenzoyl)amino]acetate
CID 61011714

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-butyl-2,4,5-trifluoro-3-hydroxybenzamide?
The IUPAC name of N-(2-bromoethyl)-N-butyl-2,4,5-trifluoro-3-hydroxybenzamide (CID 80659762) is N-(2-bromoethyl)-N-butyl-2,4,5-trifluoro-3-hydroxybenzamide.
What is the SMILES notation for N-(2-bromoethyl)-N-butyl-2,4,5-trifluoro-3-hydroxybenzamide?
The canonical SMILES for N-(2-bromoethyl)-N-butyl-2,4,5-trifluoro-3-hydroxybenzamide is CCCCN(CCBr)C(=O)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of N-(2-bromoethyl)-N-butyl-2,4,5-trifluoro-3-hydroxybenzamide?
The InChIKey is DRKVRSJEMOGKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-2-3-5-18(6-4-14)13(20)8-7-9(15)11(17)12(19)10(8)16/h7,19H,2-6H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-butyl-2,4,5-trifluoro-3-hydroxybenzamide?
N-(2-bromoethyl)-N-butyl-2,4,5-trifluoro-3-hydroxybenzamide has a molecular weight of 354.17 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-butyl-2,4,5-trifluoro-3-hydroxybenzamide is sourced from PubChem (CID 80659762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).