[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate

C17H15ClFNO3 — CID 9387076

IUPAC[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCc2cccc(Cl)c2)cc1F
InChIInChI=1S/C17H15ClFNO3/c1-11-5-6-13(8-15(11)19)17(22)23-10-16(21)20-9-12-3-2-4-14(18)7-12/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyRXTNJAIZCAUILD-UHFFFAOYSA-N
MW335.76 g/mol
LogP3.26
Rot. Bonds5

About [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate

[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate (PubChem CID 9387076) has the molecular formula C17H15ClFNO3 and a molecular weight of 335.76 g/mol. Its IUPAC name is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
PubChem CID9387076
Molecular FormulaC17H15ClFNO3
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCc2cccc(Cl)c2)cc1F
InChIInChI=1S/C17H15ClFNO3/c1-11-5-6-13(8-15(11)19)17(22)23-10-16(21)20-9-12-3-2-4-14(18)7-12/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyRXTNJAIZCAUILD-UHFFFAOYSA-N
XLogP3.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386501
[2-(3-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386505
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 46860564
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] benzoate
CID 7514858
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 40722597
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2,5-difluorobenzoate
CID 50929815
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133481
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 7665195
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 8018219
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213414
[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386578
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-phenoxybenzoate
CID 7700481

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate (CID 9387076) is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)NCc2cccc(Cl)c2)cc1F.
What is the InChIKey of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is RXTNJAIZCAUILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3/c1-11-5-6-13(8-15(11)19)17(22)23-10-16(21)20-9-12-3-2-4-14(18)7-12/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 335.76 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9387076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).