N-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide

C12H14BrClFNO2 — CID 114242832

IUPACN-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide
SMILESCN(CCOCCBr)C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H14BrClFNO2/c1-16(5-7-18-6-4-13)12(17)9-2-3-11(15)10(14)8-9/h2-3,8H,4-7H2,1H3
InChIKeyNTWCJNYZKROVEY-UHFFFAOYSA-N
MW338.60 g/mol
LogP2.96
Rot. Bonds6

About N-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide

N-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide (PubChem CID 114242832) has the molecular formula C12H14BrClFNO2 and a molecular weight of 338.60 g/mol. Its IUPAC name is N-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide
PubChem CID114242832
Molecular FormulaC12H14BrClFNO2
Molecular Weight338.60 g/mol
Exact Mass336.99
IUPAC NameN-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide
SMILESCN(CCOCCBr)C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H14BrClFNO2/c1-16(5-7-18-6-4-13)12(17)9-2-3-11(15)10(14)8-9/h2-3,8H,4-7H2,1H3
InChIKeyNTWCJNYZKROVEY-UHFFFAOYSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.60
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide 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

N-[2-(2-bromoethoxy)ethyl]-2,4-dichloro-N-methylbenzamide
CID 114242843
N-(3-aminopropyl)-3-chloro-4-fluoro-N-methylbenzamide
CID 82880148
N-[2-(2-bromoethoxy)ethyl]-4-chloro-N,2-dimethylbenzamide
CID 114242797
3-bromo-N-[2-(2-bromoethoxy)ethyl]-5-chloro-N-methylbenzamide
CID 114242851
N-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 82878533
N-[3-(2-bromoethoxy)propyl]-3-chloro-4-fluorobenzamide
CID 114171496
2-[(3-chloro-4-fluorobenzoyl)-methylamino]acetic acid
CID 80502955
N-(2-bromoethyl)-3-chloro-4-fluoro-N-propan-2-ylbenzamide
CID 82879335
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 82880057
N-[2-(2-bromoethoxy)ethyl]-5-fluoro-N,2-dimethylbenzamide
CID 114242810
3-bromo-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
CID 103706992
4-bromo-N-[2-(4-chlorophenoxy)ethyl]-3-fluoro-N-methylbenzamide
CID 60589214

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide?
The IUPAC name of N-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide (CID 114242832) is N-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide?
The canonical SMILES for N-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide is CN(CCOCCBr)C(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide?
The InChIKey is NTWCJNYZKROVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO2/c1-16(5-7-18-6-4-13)12(17)9-2-3-11(15)10(14)8-9/h2-3,8H,4-7H2,1H3.
What are the key properties of N-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide?
N-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide has a molecular weight of 338.60 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 114242832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).