ethyl 2-(4-fluoro-2-methylanilino)-5-methylbenzoate

C17H18FNO2 — CID 155452836

IUPACethyl 2-(4-fluoro-2-methylanilino)-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)ccc1Nc1ccc(F)cc1C
InChIInChI=1S/C17H18FNO2/c1-4-21-17(20)14-9-11(2)5-7-16(14)19-15-8-6-13(18)10-12(15)3/h5-10,19H,4H2,1-3H3
InChIKeyXLSJLOIWSWNUCL-UHFFFAOYSA-N
MW287.33 g/mol
LogP4.36
Rot. Bonds4

About ethyl 2-(4-fluoro-2-methylanilino)-5-methylbenzoate

ethyl 2-(4-fluoro-2-methylanilino)-5-methylbenzoate (PubChem CID 155452836) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is ethyl 2-(4-fluoro-2-methylanilino)-5-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-(4-fluoro-2-methylanilino)-5-methylbenzoate
PubChem CID155452836
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Nameethyl 2-(4-fluoro-2-methylanilino)-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)ccc1Nc1ccc(F)cc1C
InChIInChI=1S/C17H18FNO2/c1-4-21-17(20)14-9-11(2)5-7-16(14)19-15-8-6-13(18)10-12(15)3/h5-10,19H,4H2,1-3H3
InChIKeyXLSJLOIWSWNUCL-UHFFFAOYSA-N
XLogP4.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-fluoro-2-methylanilino)-4-methoxybenzoate
CID 155452288
methyl 5-amino-2-(4-fluoro-2-methylanilino)benzoate
CID 61306561
ethyl 2-(4-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526425
ethyl 4-(4-fluoro-2-methylanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 164529846
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 4-fluoro-2-hydrazinylbenzoate
CID 131143965
ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate
CID 60893380
ethyl 5-amino-2-(2-fluoroanilino)benzoate
CID 61305653
ethyl 5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 150114167
ethyl 5-amino-2-(4-ethylanilino)benzoate
CID 63425348
ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid
CID 158020470
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoro-2-methylanilino)-5-methylbenzoate?
The IUPAC name of ethyl 2-(4-fluoro-2-methylanilino)-5-methylbenzoate (CID 155452836) is ethyl 2-(4-fluoro-2-methylanilino)-5-methylbenzoate.
What is the SMILES notation for ethyl 2-(4-fluoro-2-methylanilino)-5-methylbenzoate?
The canonical SMILES for ethyl 2-(4-fluoro-2-methylanilino)-5-methylbenzoate is CCOC(=O)c1cc(C)ccc1Nc1ccc(F)cc1C.
What is the InChIKey of ethyl 2-(4-fluoro-2-methylanilino)-5-methylbenzoate?
The InChIKey is XLSJLOIWSWNUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-4-21-17(20)14-9-11(2)5-7-16(14)19-15-8-6-13(18)10-12(15)3/h5-10,19H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-fluoro-2-methylanilino)-5-methylbenzoate?
ethyl 2-(4-fluoro-2-methylanilino)-5-methylbenzoate has a molecular weight of 287.33 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoro-2-methylanilino)-5-methylbenzoate is sourced from PubChem (CID 155452836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).