(2-fluoro-3-methoxyphenyl)methyl 4-amino-3-methylbenzoate

C16H16FNO3 — CID 104794363

IUPAC(2-fluoro-3-methoxyphenyl)methyl 4-amino-3-methylbenzoate
SMILESCOc1cccc(COC(=O)c2ccc(N)c(C)c2)c1F
InChIInChI=1S/C16H16FNO3/c1-10-8-11(6-7-13(10)18)16(19)21-9-12-4-3-5-14(20-2)15(12)17/h3-8H,9,18H2,1-2H3
InChIKeyHPHJTIIYWICGJS-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.08
Rot. Bonds4

About (2-fluoro-3-methoxyphenyl)methyl 4-amino-3-methylbenzoate

(2-fluoro-3-methoxyphenyl)methyl 4-amino-3-methylbenzoate (PubChem CID 104794363) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is (2-fluoro-3-methoxyphenyl)methyl 4-amino-3-methylbenzoate.

Molecular Properties

Compound Name(2-fluoro-3-methoxyphenyl)methyl 4-amino-3-methylbenzoate
PubChem CID104794363
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name(2-fluoro-3-methoxyphenyl)methyl 4-amino-3-methylbenzoate
SMILESCOc1cccc(COC(=O)c2ccc(N)c(C)c2)c1F
InChIInChI=1S/C16H16FNO3/c1-10-8-11(6-7-13(10)18)16(19)21-9-12-4-3-5-14(20-2)15(12)17/h3-8H,9,18H2,1-2H3
InChIKeyHPHJTIIYWICGJS-UHFFFAOYSA-N
XLogP3.08
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-fluoro-3-methoxyphenyl)methyl 4-amino-3-chlorobenzoate
CID 104794399
(3-cyano-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 107119246
(2-fluoro-3-methoxyphenyl)methyl 3-amino-2-methylbenzoate
CID 104794373
(4-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 61322774
(5-fluoro-2-methylphenyl)methyl 3-amino-4-methoxybenzoate
CID 105374614
(4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 61320680
(2,3-difluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 9475074
(5-fluoro-2-methylphenyl)methyl 4-amino-3-chlorobenzoate
CID 105374664
(2,4-difluorophenyl)methyl 3-amino-4-methoxybenzoate
CID 62197080
(3-chloro-2-fluorophenyl)methyl 2-amino-5-methoxybenzoate
CID 102858198
(2,3-dimethoxyphenyl)methyl 3-acetamido-4-fluorobenzoate
CID 47069815
(2-fluorophenyl)methyl 4-fluoro-3-methylbenzoate
CID 63283831

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-methoxyphenyl)methyl 4-amino-3-methylbenzoate?
The IUPAC name of (2-fluoro-3-methoxyphenyl)methyl 4-amino-3-methylbenzoate (CID 104794363) is (2-fluoro-3-methoxyphenyl)methyl 4-amino-3-methylbenzoate.
What is the SMILES notation for (2-fluoro-3-methoxyphenyl)methyl 4-amino-3-methylbenzoate?
The canonical SMILES for (2-fluoro-3-methoxyphenyl)methyl 4-amino-3-methylbenzoate is COc1cccc(COC(=O)c2ccc(N)c(C)c2)c1F.
What is the InChIKey of (2-fluoro-3-methoxyphenyl)methyl 4-amino-3-methylbenzoate?
The InChIKey is HPHJTIIYWICGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-10-8-11(6-7-13(10)18)16(19)21-9-12-4-3-5-14(20-2)15(12)17/h3-8H,9,18H2,1-2H3.
What are the key properties of (2-fluoro-3-methoxyphenyl)methyl 4-amino-3-methylbenzoate?
(2-fluoro-3-methoxyphenyl)methyl 4-amino-3-methylbenzoate has a molecular weight of 289.31 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-methoxyphenyl)methyl 4-amino-3-methylbenzoate is sourced from PubChem (CID 104794363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).