methyl 4-fluoro-3-[(2-hydroxy-3-methylphenyl)methylamino]benzoate

C16H16FNO3 — CID 115951164

IUPACmethyl 4-fluoro-3-[(2-hydroxy-3-methylphenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(F)c(NCc2cccc(C)c2O)c1
InChIInChI=1S/C16H16FNO3/c1-10-4-3-5-12(15(10)19)9-18-14-8-11(16(20)21-2)6-7-13(14)17/h3-8,18-19H,9H2,1-2H3
InChIKeyDLTMFSWKHANXGV-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.24
Rot. Bonds4

About methyl 4-fluoro-3-[(2-hydroxy-3-methylphenyl)methylamino]benzoate

methyl 4-fluoro-3-[(2-hydroxy-3-methylphenyl)methylamino]benzoate (PubChem CID 115951164) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is methyl 4-fluoro-3-[(2-hydroxy-3-methylphenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[(2-hydroxy-3-methylphenyl)methylamino]benzoate
PubChem CID115951164
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Namemethyl 4-fluoro-3-[(2-hydroxy-3-methylphenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(F)c(NCc2cccc(C)c2O)c1
InChIInChI=1S/C16H16FNO3/c1-10-4-3-5-12(15(10)19)9-18-14-8-11(16(20)21-2)6-7-13(14)17/h3-8,18-19H,9H2,1-2H3
InChIKeyDLTMFSWKHANXGV-UHFFFAOYSA-N
XLogP3.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate
CID 60728602
4-fluoro-3-[(3-fluoro-2-hydroxyphenyl)methylamino]benzamide
CID 115951237
methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate
CID 43680485
methyl 4-fluoro-3-[[(5-methylquinazolin-4-yl)amino]methyl]benzoate
CID 133449673
methyl 4-fluoro-3-(pyridin-2-ylmethylamino)benzoate
CID 43684452
methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-fluorobenzoate
CID 112813617
2-methyl-6-[(2,3,5-trifluoroanilino)methyl]phenol
CID 112606802
methyl 2-[(2-fluoro-5-methylanilino)methyl]benzoate
CID 43772733
2-[(3-fluoro-2-iodoanilino)methyl]-6-methylphenol
CID 114258304
2-[(2,4-difluoro-5-nitroanilino)methyl]-6-methylphenol
CID 115951355
methyl 4-fluoro-3-[(5-methyl-2-pyridinyl)methylamino]benzoate
CID 81311822
methyl 4-fluoro-3-[2-[(3-methylphenyl)methylamino]ethylamino]benzoate
CID 118069999

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[(2-hydroxy-3-methylphenyl)methylamino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[(2-hydroxy-3-methylphenyl)methylamino]benzoate (CID 115951164) is methyl 4-fluoro-3-[(2-hydroxy-3-methylphenyl)methylamino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[(2-hydroxy-3-methylphenyl)methylamino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[(2-hydroxy-3-methylphenyl)methylamino]benzoate is COC(=O)c1ccc(F)c(NCc2cccc(C)c2O)c1.
What is the InChIKey of methyl 4-fluoro-3-[(2-hydroxy-3-methylphenyl)methylamino]benzoate?
The InChIKey is DLTMFSWKHANXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-10-4-3-5-12(15(10)19)9-18-14-8-11(16(20)21-2)6-7-13(14)17/h3-8,18-19H,9H2,1-2H3.
What are the key properties of methyl 4-fluoro-3-[(2-hydroxy-3-methylphenyl)methylamino]benzoate?
methyl 4-fluoro-3-[(2-hydroxy-3-methylphenyl)methylamino]benzoate has a molecular weight of 289.31 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[(2-hydroxy-3-methylphenyl)methylamino]benzoate is sourced from PubChem (CID 115951164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).