(4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate

C15H13F2NO3 — CID 104700445

IUPAC(4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate
SMILESCOc1ccc(COC(=O)c2cc(F)c(N)cc2F)cc1
InChIInChI=1S/C15H13F2NO3/c1-20-10-4-2-9(3-5-10)8-21-15(19)11-6-13(17)14(18)7-12(11)16/h2-7H,8,18H2,1H3
InChIKeyKIORGRZRNPQDCH-UHFFFAOYSA-N
MW293.27 g/mol
LogP2.91
Rot. Bonds4

About (4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate

(4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate (PubChem CID 104700445) has the molecular formula C15H13F2NO3 and a molecular weight of 293.27 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate
PubChem CID104700445
Molecular FormulaC15H13F2NO3
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name(4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate
SMILESCOc1ccc(COC(=O)c2cc(F)c(N)cc2F)cc1
InChIInChI=1S/C15H13F2NO3/c1-20-10-4-2-9(3-5-10)8-21-15(19)11-6-13(17)14(18)7-12(11)16/h2-7H,8,18H2,1H3
InChIKeyKIORGRZRNPQDCH-UHFFFAOYSA-N
XLogP2.91
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.91
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

(4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700330
(4-fluorophenyl)methyl 2-amino-5-methoxybenzoate
CID 61321680
benzyl 2-fluoro-4-methoxybenzoate
CID 103602947
(4-phenylphenyl)methyl 2-fluoro-4-methoxybenzoate
CID 7490992
(4-methoxyphenyl)methyl 5-amino-2-methylbenzoate
CID 61310472
(4-methoxyphenyl)methyl 3-amino-2-methylbenzoate
CID 61308912
(4-methoxyphenyl)methyl 5-amino-2-hydroxybenzoate
CID 61303104
(4-methoxyphenyl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16578035
(3-bromo-5-fluorophenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700301
(3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 61316764
(4-methoxyphenyl)methyl 3-methoxynaphthalene-2-carboxylate
CID 16578220
(4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate
CID 114348605

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate?
The IUPAC name of (4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate (CID 104700445) is (4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate?
The canonical SMILES for (4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate is COc1ccc(COC(=O)c2cc(F)c(N)cc2F)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate?
The InChIKey is KIORGRZRNPQDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO3/c1-20-10-4-2-9(3-5-10)8-21-15(19)11-6-13(17)14(18)7-12(11)16/h2-7H,8,18H2,1H3.
What are the key properties of (4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate?
(4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate has a molecular weight of 293.27 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate is sourced from PubChem (CID 104700445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).