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

C13H17ClFNO2 — CID 114171292

IUPACN-[3-(2-chloroethoxy)propyl]-4-fluoro-2-methylbenzamide
SMILESCc1cc(F)ccc1C(=O)NCCCOCCCl
InChIInChI=1S/C13H17ClFNO2/c1-10-9-11(15)3-4-12(10)13(17)16-6-2-7-18-8-5-14/h3-4,9H,2,5-8H2,1H3,(H,16,17)
InChIKeyFNWCTEFRJFMIDR-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.51
Rot. Bonds7

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

N-[3-(2-chloroethoxy)propyl]-4-fluoro-2-methylbenzamide (PubChem CID 114171292) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.74 g/mol. Its IUPAC name is N-[3-(2-chloroethoxy)propyl]-4-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-(2-chloroethoxy)propyl]-4-fluoro-2-methylbenzamide
PubChem CID114171292
Molecular FormulaC13H17ClFNO2
Molecular Weight273.74 g/mol
Exact Mass273.09
IUPAC NameN-[3-(2-chloroethoxy)propyl]-4-fluoro-2-methylbenzamide
SMILESCc1cc(F)ccc1C(=O)NCCCOCCCl
InChIInChI=1S/C13H17ClFNO2/c1-10-9-11(15)3-4-12(10)13(17)16-6-2-7-18-8-5-14/h3-4,9H,2,5-8H2,1H3,(H,16,17)
InChIKeyFNWCTEFRJFMIDR-UHFFFAOYSA-N
XLogP2.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.51
H-Bond Donors ≤ 51
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-[3-(2-chloroethoxy)propyl]-4-fluoro-2-hydroxybenzamide
CID 106307111
2-bromo-N-[3-(2-chloroethoxy)propyl]-5-fluorobenzamide
CID 106306823
5-fluoro-N-[3-(2-hydroxyethoxy)propyl]-2-methylbenzamide
CID 113364744
N-[3-(2-chloroethoxy)propyl]-2,3,4-trifluorobenzamide
CID 114171307
4-fluoro-N-(4-hydroxybutyl)-2-methylbenzamide
CID 106841516
N-[3-(2-chloroethoxy)propyl]-2-fluoro-4-hydroxybenzamide
CID 114171329
N-(4-amino-4-oxobutyl)-4-fluoro-2-methylbenzamide
CID 112702489
ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate
CID 112702353
N-(3-butoxypropyl)-4-fluoro-2-hydroxybenzamide
CID 103829628
2-bromo-4-fluoro-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 60668712
2,4-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
CID 86929041
N-[3-(2-chloroethoxy)propyl]-2,6-dimethylbenzamide
CID 114171364

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloroethoxy)propyl]-4-fluoro-2-methylbenzamide?
The IUPAC name of N-[3-(2-chloroethoxy)propyl]-4-fluoro-2-methylbenzamide (CID 114171292) is N-[3-(2-chloroethoxy)propyl]-4-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[3-(2-chloroethoxy)propyl]-4-fluoro-2-methylbenzamide?
The canonical SMILES for N-[3-(2-chloroethoxy)propyl]-4-fluoro-2-methylbenzamide is Cc1cc(F)ccc1C(=O)NCCCOCCCl.
What is the InChIKey of N-[3-(2-chloroethoxy)propyl]-4-fluoro-2-methylbenzamide?
The InChIKey is FNWCTEFRJFMIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-10-9-11(15)3-4-12(10)13(17)16-6-2-7-18-8-5-14/h3-4,9H,2,5-8H2,1H3,(H,16,17).
What are the key properties of N-[3-(2-chloroethoxy)propyl]-4-fluoro-2-methylbenzamide?
N-[3-(2-chloroethoxy)propyl]-4-fluoro-2-methylbenzamide has a molecular weight of 273.74 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloroethoxy)propyl]-4-fluoro-2-methylbenzamide is sourced from PubChem (CID 114171292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).