[4-[(carbonofluoridoylamino)methyl]-2-fluorophenyl] acetate

C10H9F2NO3 — CID 165120776

IUPAC[4-[(carbonofluoridoylamino)methyl]-2-fluorophenyl] acetate
SMILESCC(=O)Oc1ccc(CNC(=O)F)cc1F
InChIInChI=1S/C10H9F2NO3/c1-6(14)16-9-3-2-7(4-8(9)11)5-13-10(12)15/h2-4H,5H2,1H3,(H,13,15)
InChIKeyDNXUBRIYKAWSJQ-UHFFFAOYSA-N
MW229.18 g/mol
LogP1.93
Rot. Bonds3

About [4-[(carbonofluoridoylamino)methyl]-2-fluorophenyl] acetate

[4-[(carbonofluoridoylamino)methyl]-2-fluorophenyl] acetate (PubChem CID 165120776) has the molecular formula C10H9F2NO3 and a molecular weight of 229.18 g/mol. Its IUPAC name is [4-[(carbonofluoridoylamino)methyl]-2-fluorophenyl] acetate.

Molecular Properties

Compound Name[4-[(carbonofluoridoylamino)methyl]-2-fluorophenyl] acetate
PubChem CID165120776
Molecular FormulaC10H9F2NO3
Molecular Weight229.18 g/mol
Exact Mass229.06
IUPAC Name[4-[(carbonofluoridoylamino)methyl]-2-fluorophenyl] acetate
SMILESCC(=O)Oc1ccc(CNC(=O)F)cc1F
InChIInChI=1S/C10H9F2NO3/c1-6(14)16-9-3-2-7(4-8(9)11)5-13-10(12)15/h2-4H,5H2,1H3,(H,13,15)
InChIKeyDNXUBRIYKAWSJQ-UHFFFAOYSA-N
XLogP1.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.18
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(carbonofluoridoylamino)methyl]-2-fluorophenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-fluoro-4-(2-methylpropanoyloxy)phenyl]methylcarbamothioic S-acid
CID 175636606
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9269129
[2-fluoro-4-(methylcarbamoyl)phenyl] acetate
CID 165120813
2-(4-chlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
CID 110779980
2-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]butanamide
CID 110779959
1-[(4-ethoxy-3-fluorophenyl)methyl]-3-propylurea
CID 110775057
methyl 4-[(3-fluoro-4-methoxyphenyl)methylamino]-4-oxobutanoate
CID 94696051
4-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
CID 110779968
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
CID 110779966
N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3-methylbutanamide
CID 110782111
2-cyano-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylpropanamide
CID 115175104
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(propan-2-ylamino)acetamide
CID 115158215

Frequently Asked Questions

What is the IUPAC name of [4-[(carbonofluoridoylamino)methyl]-2-fluorophenyl] acetate?
The IUPAC name of [4-[(carbonofluoridoylamino)methyl]-2-fluorophenyl] acetate (CID 165120776) is [4-[(carbonofluoridoylamino)methyl]-2-fluorophenyl] acetate.
What is the SMILES notation for [4-[(carbonofluoridoylamino)methyl]-2-fluorophenyl] acetate?
The canonical SMILES for [4-[(carbonofluoridoylamino)methyl]-2-fluorophenyl] acetate is CC(=O)Oc1ccc(CNC(=O)F)cc1F.
What is the InChIKey of [4-[(carbonofluoridoylamino)methyl]-2-fluorophenyl] acetate?
The InChIKey is DNXUBRIYKAWSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO3/c1-6(14)16-9-3-2-7(4-8(9)11)5-13-10(12)15/h2-4H,5H2,1H3,(H,13,15).
What are the key properties of [4-[(carbonofluoridoylamino)methyl]-2-fluorophenyl] acetate?
[4-[(carbonofluoridoylamino)methyl]-2-fluorophenyl] acetate has a molecular weight of 229.18 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(carbonofluoridoylamino)methyl]-2-fluorophenyl] acetate is sourced from PubChem (CID 165120776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).