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

C11H13ClFNO2 — CID 2560599

IUPAC2-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CCl)cc1F
InChIInChI=1S/C11H13ClFNO2/c1-14(11(15)6-12)7-8-3-4-10(16-2)9(13)5-8/h3-5H,6-7H2,1-2H3
InChIKeyUHZAUBGPJYHEQT-UHFFFAOYSA-N
MW245.68 g/mol
LogP2.03
Rot. Bonds4

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

2-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide (PubChem CID 2560599) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 2-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
PubChem CID2560599
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name2-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CCl)cc1F
InChIInChI=1S/C11H13ClFNO2/c1-14(11(15)6-12)7-8-3-4-10(16-2)9(13)5-8/h3-5H,6-7H2,1-2H3
InChIKeyUHZAUBGPJYHEQT-UHFFFAOYSA-N
XLogP2.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.03
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-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide (CID 2560599) is 2-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide is COc1ccc(CN(C)C(=O)CCl)cc1F.
What is the InChIKey of 2-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
The InChIKey is UHZAUBGPJYHEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-14(11(15)6-12)7-8-3-4-10(16-2)9(13)5-8/h3-5H,6-7H2,1-2H3.
What are the key properties of 2-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
2-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 245.68 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 2560599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).