2-chloro-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide

C12H15ClFNO2 — CID 54592497

IUPAC2-chloro-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide
SMILESCN(CCCOc1ccc(F)cc1)C(=O)CCl
InChIInChI=1S/C12H15ClFNO2/c1-15(12(16)9-13)7-2-8-17-11-5-3-10(14)4-6-11/h3-6H,2,7-9H2,1H3
InChIKeySTJIZAGLTYLJTA-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.29
Rot. Bonds6

About 2-chloro-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide

2-chloro-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide (PubChem CID 54592497) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 2-chloro-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide.

Molecular Properties

Compound Name2-chloro-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide
PubChem CID54592497
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name2-chloro-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide
SMILESCN(CCCOc1ccc(F)cc1)C(=O)CCl
InChIInChI=1S/C12H15ClFNO2/c1-15(12(16)9-13)7-2-8-17-11-5-3-10(14)4-6-11/h3-6H,2,7-9H2,1H3
InChIKeySTJIZAGLTYLJTA-UHFFFAOYSA-N
XLogP2.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.29
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

5-chloro-N-[2-(4-fluorophenoxy)ethyl]-N-methylpentanamide
CID 43346690
N-butyl-4-(4-fluorophenoxy)-N-methylbutanamide
CID 110487595
N-[3-(4-fluorophenoxy)propyl]-2-(2-methoxyethylamino)-N-methylacetamide;hydrochloride
CID 119733058
2-chloro-N-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 166148019
N-[2-(4-fluorophenoxy)ethyl]-N-methylhexanamide
CID 86909745
2-chloro-N-[3-(3-ethylphenoxy)propyl]-N-methylacetamide
CID 82109404
2-(4-cyanophenyl)sulfanyl-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide
CID 60518308
2-(2,3-dihydro-1H-inden-5-yl)-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide
CID 112822520
2-(2,4-dichlorophenyl)-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide
CID 55431133
3-chloro-N-methyl-N-(3-phenoxypropyl)propanamide
CID 54874962
2-hydroxy-N-methyl-N-[3-(4-methylphenoxy)propyl]acetamide
CID 142802550
2-[4-(4-fluorophenoxy)butanoyl-methylamino]acetic acid
CID 43356123

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide?
The IUPAC name of 2-chloro-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide (CID 54592497) is 2-chloro-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide.
What is the SMILES notation for 2-chloro-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide?
The canonical SMILES for 2-chloro-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide is CN(CCCOc1ccc(F)cc1)C(=O)CCl.
What is the InChIKey of 2-chloro-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide?
The InChIKey is STJIZAGLTYLJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-15(12(16)9-13)7-2-8-17-11-5-3-10(14)4-6-11/h3-6H,2,7-9H2,1H3.
What are the key properties of 2-chloro-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide?
2-chloro-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide has a molecular weight of 259.71 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide is sourced from PubChem (CID 54592497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).