2-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide

C12H15ClFNO2 — CID 4961984

IUPAC2-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
SMILESCCN(Cc1ccc(OC)c(F)c1)C(=O)CCl
InChIInChI=1S/C12H15ClFNO2/c1-3-15(12(16)7-13)8-9-4-5-11(17-2)10(14)6-9/h4-6H,3,7-8H2,1-2H3
InChIKeyKELOHOBIZRIMAE-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.42
Rot. Bonds5

About 2-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide

2-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide (PubChem CID 4961984) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 2-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
PubChem CID4961984
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name2-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
SMILESCCN(Cc1ccc(OC)c(F)c1)C(=O)CCl
InChIInChI=1S/C12H15ClFNO2/c1-3-15(12(16)7-13)8-9-4-5-11(17-2)10(14)6-9/h4-6H,3,7-8H2,1-2H3
InChIKeyKELOHOBIZRIMAE-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide (CID 4961984) is 2-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide is CCN(Cc1ccc(OC)c(F)c1)C(=O)CCl.
What is the InChIKey of 2-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide?
The InChIKey is KELOHOBIZRIMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-3-15(12(16)7-13)8-9-4-5-11(17-2)10(14)6-9/h4-6H,3,7-8H2,1-2H3.
What are the key properties of 2-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide?
2-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide has a molecular weight of 259.71 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 4961984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).