N-[2-(2-bromoethoxy)ethyl]-5-fluoro-N,2-dimethylbenzamide

C13H17BrFNO2 — CID 114242810

IUPACN-[2-(2-bromoethoxy)ethyl]-5-fluoro-N,2-dimethylbenzamide
SMILESCc1ccc(F)cc1C(=O)N(C)CCOCCBr
InChIInChI=1S/C13H17BrFNO2/c1-10-3-4-11(15)9-12(10)13(17)16(2)6-8-18-7-5-14/h3-4,9H,5-8H2,1-2H3
InChIKeyCCJWSFULGNSEPU-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.62
Rot. Bonds6

About N-[2-(2-bromoethoxy)ethyl]-5-fluoro-N,2-dimethylbenzamide

N-[2-(2-bromoethoxy)ethyl]-5-fluoro-N,2-dimethylbenzamide (PubChem CID 114242810) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is N-[2-(2-bromoethoxy)ethyl]-5-fluoro-N,2-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-(2-bromoethoxy)ethyl]-5-fluoro-N,2-dimethylbenzamide
PubChem CID114242810
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC NameN-[2-(2-bromoethoxy)ethyl]-5-fluoro-N,2-dimethylbenzamide
SMILESCc1ccc(F)cc1C(=O)N(C)CCOCCBr
InChIInChI=1S/C13H17BrFNO2/c1-10-3-4-11(15)9-12(10)13(17)16(2)6-8-18-7-5-14/h3-4,9H,5-8H2,1-2H3
InChIKeyCCJWSFULGNSEPU-UHFFFAOYSA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.62
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'}

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Related Compounds

N-[2-(2-bromoethoxy)ethyl]-5-fluoro-2-methylbenzamide
CID 114309490
5-fluoro-N-(2-hydroxyethyl)-N,2-dimethylbenzamide
CID 60706402
N-[2-(2-bromoethoxy)ethyl]-4-chloro-N,2-dimethylbenzamide
CID 114242797
N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-N,4-dimethylbenzamide
CID 114242808
5-fluoro-2-hydroxy-N-[2-(2-hydroxyethoxy)ethyl]-N-methylbenzamide
CID 114242556
2-bromo-N-(2-ethoxyethyl)-4-fluoro-N-methylbenzamide
CID 81055309
3-bromo-N-[2-(2-bromoethoxy)ethyl]-N,2-dimethylbenzamide
CID 114242783
N-[2-(2-bromoethoxy)ethyl]-2,4-dichloro-N-methylbenzamide
CID 114242843
N-(2-bromoethyl)-5-fluoro-2-hydroxy-N-methylbenzamide
CID 115299557
N-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 114242832
N-(2-amino-2-sulfanylideneethyl)-5-fluoro-N,2-dimethylbenzamide
CID 63049825
N-(3-bromopropyl)-2-chloro-4-fluoro-N-methylbenzamide
CID 106441252

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethoxy)ethyl]-5-fluoro-N,2-dimethylbenzamide?
The IUPAC name of N-[2-(2-bromoethoxy)ethyl]-5-fluoro-N,2-dimethylbenzamide (CID 114242810) is N-[2-(2-bromoethoxy)ethyl]-5-fluoro-N,2-dimethylbenzamide.
What is the SMILES notation for N-[2-(2-bromoethoxy)ethyl]-5-fluoro-N,2-dimethylbenzamide?
The canonical SMILES for N-[2-(2-bromoethoxy)ethyl]-5-fluoro-N,2-dimethylbenzamide is Cc1ccc(F)cc1C(=O)N(C)CCOCCBr.
What is the InChIKey of N-[2-(2-bromoethoxy)ethyl]-5-fluoro-N,2-dimethylbenzamide?
The InChIKey is CCJWSFULGNSEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-10-3-4-11(15)9-12(10)13(17)16(2)6-8-18-7-5-14/h3-4,9H,5-8H2,1-2H3.
What are the key properties of N-[2-(2-bromoethoxy)ethyl]-5-fluoro-N,2-dimethylbenzamide?
N-[2-(2-bromoethoxy)ethyl]-5-fluoro-N,2-dimethylbenzamide has a molecular weight of 318.19 g/mol, XLogP of 2.62, 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]-5-fluoro-N,2-dimethylbenzamide is sourced from PubChem (CID 114242810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).