3-chloro-N-(4-ethoxy-3-fluorophenyl)-N-methylpropanamide

C12H15ClFNO2 — CID 115162416

IUPAC3-chloro-N-(4-ethoxy-3-fluorophenyl)-N-methylpropanamide
SMILESCCOc1ccc(N(C)C(=O)CCCl)cc1F
InChIInChI=1S/C12H15ClFNO2/c1-3-17-11-5-4-9(8-10(11)14)15(2)12(16)6-7-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyLXYFXJUJUIUAJK-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.82
Rot. Bonds5

About 3-chloro-N-(4-ethoxy-3-fluorophenyl)-N-methylpropanamide

3-chloro-N-(4-ethoxy-3-fluorophenyl)-N-methylpropanamide (PubChem CID 115162416) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 3-chloro-N-(4-ethoxy-3-fluorophenyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-chloro-N-(4-ethoxy-3-fluorophenyl)-N-methylpropanamide
PubChem CID115162416
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name3-chloro-N-(4-ethoxy-3-fluorophenyl)-N-methylpropanamide
SMILESCCOc1ccc(N(C)C(=O)CCCl)cc1F
InChIInChI=1S/C12H15ClFNO2/c1-3-17-11-5-4-9(8-10(11)14)15(2)12(16)6-7-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyLXYFXJUJUIUAJK-UHFFFAOYSA-N
XLogP2.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(4-ethoxy-3-fluorophenyl)-N-methylacetamide
CID 115161900
4-amino-N-(4-ethoxy-3-fluorophenyl)-N,2-dimethylbutanamide
CID 115155974
4-(4-ethoxy-3-fluoro-N-methylanilino)butanoic acid
CID 115218534
N-(4-ethoxy-3-methylphenyl)-4-hydroxy-N-methylbutanamide
CID 115162888
N-(4-ethoxy-3-methylphenyl)-N-methyl-2-oxoacetamide
CID 115166060
4-(4-ethoxy-3-fluoro-N-methylanilino)cyclohexan-1-ol
CID 115149430
ethyl 2-[2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]acetate
CID 69220603
4-ethoxy-3-fluoro-N',N'-dimethylbenzohydrazide
CID 116847967
3-amino-N-(3-fluoro-4-methoxyphenyl)-N,3-dimethylbutanamide
CID 115154887
1-(4-ethoxy-3-fluorophenyl)-3-hydroxypropan-1-one
CID 95441414
2-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]butanenitrile
CID 115253656
4-[2-(4-ethoxy-3-fluorophenyl)ethyl-methylamino]butan-2-one
CID 115236051

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-ethoxy-3-fluorophenyl)-N-methylpropanamide?
The IUPAC name of 3-chloro-N-(4-ethoxy-3-fluorophenyl)-N-methylpropanamide (CID 115162416) is 3-chloro-N-(4-ethoxy-3-fluorophenyl)-N-methylpropanamide.
What is the SMILES notation for 3-chloro-N-(4-ethoxy-3-fluorophenyl)-N-methylpropanamide?
The canonical SMILES for 3-chloro-N-(4-ethoxy-3-fluorophenyl)-N-methylpropanamide is CCOc1ccc(N(C)C(=O)CCCl)cc1F.
What is the InChIKey of 3-chloro-N-(4-ethoxy-3-fluorophenyl)-N-methylpropanamide?
The InChIKey is LXYFXJUJUIUAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-3-17-11-5-4-9(8-10(11)14)15(2)12(16)6-7-13/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 3-chloro-N-(4-ethoxy-3-fluorophenyl)-N-methylpropanamide?
3-chloro-N-(4-ethoxy-3-fluorophenyl)-N-methylpropanamide has a molecular weight of 259.71 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-ethoxy-3-fluorophenyl)-N-methylpropanamide is sourced from PubChem (CID 115162416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).