2-[3-fluoro-4-(2-fluoroethoxymethyl)phenyl]-N-oxopropanamide

C12H13F2NO3 — CID 163941819

IUPAC2-[3-fluoro-4-(2-fluoroethoxymethyl)phenyl]-N-oxopropanamide
SMILESCC(C(=O)N=O)c1ccc(COCCF)c(F)c1
InChIInChI=1S/C12H13F2NO3/c1-8(12(16)15-17)9-2-3-10(11(14)6-9)7-18-5-4-13/h2-3,6,8H,4-5,7H2,1H3
InChIKeyRRQPHODECOEWDN-UHFFFAOYSA-N
MW257.24 g/mol
LogP2.71
Rot. Bonds6

About 2-[3-fluoro-4-(2-fluoroethoxymethyl)phenyl]-N-oxopropanamide

2-[3-fluoro-4-(2-fluoroethoxymethyl)phenyl]-N-oxopropanamide (PubChem CID 163941819) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 2-[3-fluoro-4-(2-fluoroethoxymethyl)phenyl]-N-oxopropanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(2-fluoroethoxymethyl)phenyl]-N-oxopropanamide
PubChem CID163941819
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name2-[3-fluoro-4-(2-fluoroethoxymethyl)phenyl]-N-oxopropanamide
SMILESCC(C(=O)N=O)c1ccc(COCCF)c(F)c1
InChIInChI=1S/C12H13F2NO3/c1-8(12(16)15-17)9-2-3-10(11(14)6-9)7-18-5-4-13/h2-3,6,8H,4-5,7H2,1H3
InChIKeyRRQPHODECOEWDN-UHFFFAOYSA-N
XLogP2.71
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(2-fluoroethoxymethyl)phenyl]-N-oxopropanamide?
The IUPAC name of 2-[3-fluoro-4-(2-fluoroethoxymethyl)phenyl]-N-oxopropanamide (CID 163941819) is 2-[3-fluoro-4-(2-fluoroethoxymethyl)phenyl]-N-oxopropanamide.
What is the SMILES notation for 2-[3-fluoro-4-(2-fluoroethoxymethyl)phenyl]-N-oxopropanamide?
The canonical SMILES for 2-[3-fluoro-4-(2-fluoroethoxymethyl)phenyl]-N-oxopropanamide is CC(C(=O)N=O)c1ccc(COCCF)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(2-fluoroethoxymethyl)phenyl]-N-oxopropanamide?
The InChIKey is RRQPHODECOEWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-8(12(16)15-17)9-2-3-10(11(14)6-9)7-18-5-4-13/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 2-[3-fluoro-4-(2-fluoroethoxymethyl)phenyl]-N-oxopropanamide?
2-[3-fluoro-4-(2-fluoroethoxymethyl)phenyl]-N-oxopropanamide has a molecular weight of 257.24 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(2-fluoroethoxymethyl)phenyl]-N-oxopropanamide is sourced from PubChem (CID 163941819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).