[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate

C16H14ClFN2O3 — CID 2571518

IUPAC[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCc1ccc(F)cc1NC(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C16H14ClFN2O3/c1-9-2-4-11(18)7-14(9)20-15(21)8-23-16(22)10-3-5-12(17)13(19)6-10/h2-7H,8,19H2,1H3,(H,20,21)
InChIKeyIAJZOLJOORQCDW-UHFFFAOYSA-N
MW336.75 g/mol
LogP3.17
Rot. Bonds4

About [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate

[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 2571518) has the molecular formula C16H14ClFN2O3 and a molecular weight of 336.75 g/mol. Its IUPAC name is [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID2571518
Molecular FormulaC16H14ClFN2O3
Molecular Weight336.75 g/mol
Exact Mass336.07
IUPAC Name[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCc1ccc(F)cc1NC(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C16H14ClFN2O3/c1-9-2-4-11(18)7-14(9)20-15(21)8-23-16(22)10-3-5-12(17)13(19)6-10/h2-7H,8,19H2,1H3,(H,20,21)
InChIKeyIAJZOLJOORQCDW-UHFFFAOYSA-N
XLogP3.17
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-fluoro-2-methylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 2507285
[2-(2-chloro-5-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 46860441
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 2571799
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-methoxybenzoate
CID 2510209
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 18195720
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 18085341
methyl 3-[[2-(5-fluoro-2-methylbenzoyl)oxyacetyl]amino]-4-methylbenzoate
CID 17392365
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630965
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571708
[2-(2-carbamoylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7765030
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536241

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 2571518) is [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate is Cc1ccc(F)cc1NC(=O)COC(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is IAJZOLJOORQCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O3/c1-9-2-4-11(18)7-14(9)20-15(21)8-23-16(22)10-3-5-12(17)13(19)6-10/h2-7H,8,19H2,1H3,(H,20,21).
What are the key properties of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 336.75 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 2571518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).