methyl 5-(3-aminophenyl)-2-fluoro-4-methylbenzoate

C15H14FNO2 — CID 171905843

IUPACmethyl 5-(3-aminophenyl)-2-fluoro-4-methylbenzoate
SMILESCOC(=O)c1cc(-c2cccc(N)c2)c(C)cc1F
InChIInChI=1S/C15H14FNO2/c1-9-6-14(16)13(15(18)19-2)8-12(9)10-4-3-5-11(17)7-10/h3-8H,17H2,1-2H3
InChIKeyAAVDOTNDYADDDY-UHFFFAOYSA-N
MW259.28 g/mol
LogP3.17
Rot. Bonds2

About methyl 5-(3-aminophenyl)-2-fluoro-4-methylbenzoate

methyl 5-(3-aminophenyl)-2-fluoro-4-methylbenzoate (PubChem CID 171905843) has the molecular formula C15H14FNO2 and a molecular weight of 259.28 g/mol. Its IUPAC name is methyl 5-(3-aminophenyl)-2-fluoro-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-(3-aminophenyl)-2-fluoro-4-methylbenzoate
PubChem CID171905843
Molecular FormulaC15H14FNO2
Molecular Weight259.28 g/mol
Exact Mass259.10
IUPAC Namemethyl 5-(3-aminophenyl)-2-fluoro-4-methylbenzoate
SMILESCOC(=O)c1cc(-c2cccc(N)c2)c(C)cc1F
InChIInChI=1S/C15H14FNO2/c1-9-6-14(16)13(15(18)19-2)8-12(9)10-4-3-5-11(17)7-10/h3-8H,17H2,1-2H3
InChIKeyAAVDOTNDYADDDY-UHFFFAOYSA-N
XLogP3.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-aminophenyl)-1H-pyrrole-3-carboxylate
CID 117223553
methyl 4-(3-aminophenyl)thiophene-3-carboxylate
CID 117223546
methyl 2-amino-4-methyl-5-phenylbenzoate
CID 113445321
methyl 2-amino-4-(3-chloro-4-fluorophenyl)-5-methylbenzoate
CID 164541567
3-(2,4-difluoro-5-methylphenyl)aniline
CID 79733075
methyl 4-amino-2-phenylbenzoate
CID 15406988
methyl 2-(3-fluoro-4-methylphenyl)benzoate
CID 15129923
methyl 2-amino-3-(3-methylphenyl)benzoate
CID 171919919
methyl 5-(2,3-difluorophenyl)-2-fluorobenzoate
CID 134635149
methyl 2-fluoro-4-(3-fluorophenyl)benzoate
CID 75488480
methyl 2-amino-5-(2-fluorophenyl)benzoate
CID 82572889
methyl 3-aminobenzoate;1,2-xylene
CID 174602460

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-aminophenyl)-2-fluoro-4-methylbenzoate?
The IUPAC name of methyl 5-(3-aminophenyl)-2-fluoro-4-methylbenzoate (CID 171905843) is methyl 5-(3-aminophenyl)-2-fluoro-4-methylbenzoate.
What is the SMILES notation for methyl 5-(3-aminophenyl)-2-fluoro-4-methylbenzoate?
The canonical SMILES for methyl 5-(3-aminophenyl)-2-fluoro-4-methylbenzoate is COC(=O)c1cc(-c2cccc(N)c2)c(C)cc1F.
What is the InChIKey of methyl 5-(3-aminophenyl)-2-fluoro-4-methylbenzoate?
The InChIKey is AAVDOTNDYADDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2/c1-9-6-14(16)13(15(18)19-2)8-12(9)10-4-3-5-11(17)7-10/h3-8H,17H2,1-2H3.
What are the key properties of methyl 5-(3-aminophenyl)-2-fluoro-4-methylbenzoate?
methyl 5-(3-aminophenyl)-2-fluoro-4-methylbenzoate has a molecular weight of 259.28 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-aminophenyl)-2-fluoro-4-methylbenzoate is sourced from PubChem (CID 171905843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).