N-[3-(2-chloroethoxy)propyl]-4-fluoro-3-methoxybenzamide

C13H17ClFNO3 — CID 106306521

IUPACN-[3-(2-chloroethoxy)propyl]-4-fluoro-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCCOCCCl)ccc1F
InChIInChI=1S/C13H17ClFNO3/c1-18-12-9-10(3-4-11(12)15)13(17)16-6-2-7-19-8-5-14/h3-4,9H,2,5-8H2,1H3,(H,16,17)
InChIKeyZTXGGCMHQBWIRN-UHFFFAOYSA-N
MW289.73 g/mol
LogP2.21
Rot. Bonds8

About N-[3-(2-chloroethoxy)propyl]-4-fluoro-3-methoxybenzamide

N-[3-(2-chloroethoxy)propyl]-4-fluoro-3-methoxybenzamide (PubChem CID 106306521) has the molecular formula C13H17ClFNO3 and a molecular weight of 289.73 g/mol. Its IUPAC name is N-[3-(2-chloroethoxy)propyl]-4-fluoro-3-methoxybenzamide.

Molecular Properties

Compound NameN-[3-(2-chloroethoxy)propyl]-4-fluoro-3-methoxybenzamide
PubChem CID106306521
Molecular FormulaC13H17ClFNO3
Molecular Weight289.73 g/mol
Exact Mass289.09
IUPAC NameN-[3-(2-chloroethoxy)propyl]-4-fluoro-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCCOCCCl)ccc1F
InChIInChI=1S/C13H17ClFNO3/c1-18-12-9-10(3-4-11(12)15)13(17)16-6-2-7-19-8-5-14/h3-4,9H,2,5-8H2,1H3,(H,16,17)
InChIKeyZTXGGCMHQBWIRN-UHFFFAOYSA-N
XLogP2.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-3-methoxybenzamide
CID 81284195
N-(3-bromopropyl)-4-fluoro-3-methoxybenzamide
CID 81284858
N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide
CID 106306591
N-(2-bromoethyl)-4-fluoro-3-methoxybenzamide
CID 81284787
6-[(4-fluoro-3-methoxybenzoyl)amino]hexanoic acid
CID 81283430
N-(3-ethoxypropyl)-3-fluoro-4-methoxybenzamide
CID 99610658
4-fluoro-N-(3-hydroxybutyl)-3-methoxybenzamide
CID 81002545
N-[3-(2-aminoethoxy)propyl]-3-hydroxy-4-methoxybenzamide
CID 106307767
3-fluoro-4-methoxy-N-[3-(4-methoxyphenoxy)propyl]benzamide
CID 86836580
N-[3-(2-chloroethoxy)propyl]-2,3,4-trifluorobenzamide
CID 114171307
3-chloro-4-fluoro-N-(3-methoxypropyl)benzamide
CID 110764723
4-fluoro-3-methoxy-N-(2-sulfamoylethyl)benzamide
CID 81049854

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloroethoxy)propyl]-4-fluoro-3-methoxybenzamide?
The IUPAC name of N-[3-(2-chloroethoxy)propyl]-4-fluoro-3-methoxybenzamide (CID 106306521) is N-[3-(2-chloroethoxy)propyl]-4-fluoro-3-methoxybenzamide.
What is the SMILES notation for N-[3-(2-chloroethoxy)propyl]-4-fluoro-3-methoxybenzamide?
The canonical SMILES for N-[3-(2-chloroethoxy)propyl]-4-fluoro-3-methoxybenzamide is COc1cc(C(=O)NCCCOCCCl)ccc1F.
What is the InChIKey of N-[3-(2-chloroethoxy)propyl]-4-fluoro-3-methoxybenzamide?
The InChIKey is ZTXGGCMHQBWIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3/c1-18-12-9-10(3-4-11(12)15)13(17)16-6-2-7-19-8-5-14/h3-4,9H,2,5-8H2,1H3,(H,16,17).
What are the key properties of N-[3-(2-chloroethoxy)propyl]-4-fluoro-3-methoxybenzamide?
N-[3-(2-chloroethoxy)propyl]-4-fluoro-3-methoxybenzamide has a molecular weight of 289.73 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloroethoxy)propyl]-4-fluoro-3-methoxybenzamide is sourced from PubChem (CID 106306521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).