(2-fluoro-4-methoxyphenyl)methyl 2,4-diaminobenzoate

C15H15FN2O3 — CID 102878337

IUPAC(2-fluoro-4-methoxyphenyl)methyl 2,4-diaminobenzoate
SMILESCOc1ccc(COC(=O)c2ccc(N)cc2N)c(F)c1
InChIInChI=1S/C15H15FN2O3/c1-20-11-4-2-9(13(16)7-11)8-21-15(19)12-5-3-10(17)6-14(12)18/h2-7H,8,17-18H2,1H3
InChIKeyYEWLCHCBGIFFEJ-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.36
Rot. Bonds4

About (2-fluoro-4-methoxyphenyl)methyl 2,4-diaminobenzoate

(2-fluoro-4-methoxyphenyl)methyl 2,4-diaminobenzoate (PubChem CID 102878337) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is (2-fluoro-4-methoxyphenyl)methyl 2,4-diaminobenzoate.

Molecular Properties

Compound Name(2-fluoro-4-methoxyphenyl)methyl 2,4-diaminobenzoate
PubChem CID102878337
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Name(2-fluoro-4-methoxyphenyl)methyl 2,4-diaminobenzoate
SMILESCOc1ccc(COC(=O)c2ccc(N)cc2N)c(F)c1
InChIInChI=1S/C15H15FN2O3/c1-20-11-4-2-9(13(16)7-11)8-21-15(19)12-5-3-10(17)6-14(12)18/h2-7H,8,17-18H2,1H3
InChIKeyYEWLCHCBGIFFEJ-UHFFFAOYSA-N
XLogP2.36
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-fluoro-4-methoxyphenyl)methyl 4-aminobenzoate
CID 102878330
(2,4-difluorophenyl)methyl 2-amino-5-methoxybenzoate
CID 62197226
(2-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate
CID 102878422
(3-chloro-2-fluorophenyl)methyl 2,4-diaminobenzoate
CID 102858189
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 107675360
benzyl 2-fluoro-4-methoxybenzoate
CID 103602947
(2-bromo-5-methoxyphenyl)methyl 2-aminobenzoate
CID 65326650
(3-chloro-2-fluorophenyl)methyl 2-amino-5-methoxybenzoate
CID 102858198
(4-chloro-2-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate
CID 114857748
4-bromo-3-[(2-fluoro-4-methoxyphenyl)methoxy]aniline
CID 103009094
(2-fluorophenyl)methyl 4-amino-2-hydroxybenzoate
CID 63933212
(5-ethylthiophen-2-yl)methyl 2,4-diaminobenzoate
CID 61322167

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-methoxyphenyl)methyl 2,4-diaminobenzoate?
The IUPAC name of (2-fluoro-4-methoxyphenyl)methyl 2,4-diaminobenzoate (CID 102878337) is (2-fluoro-4-methoxyphenyl)methyl 2,4-diaminobenzoate.
What is the SMILES notation for (2-fluoro-4-methoxyphenyl)methyl 2,4-diaminobenzoate?
The canonical SMILES for (2-fluoro-4-methoxyphenyl)methyl 2,4-diaminobenzoate is COc1ccc(COC(=O)c2ccc(N)cc2N)c(F)c1.
What is the InChIKey of (2-fluoro-4-methoxyphenyl)methyl 2,4-diaminobenzoate?
The InChIKey is YEWLCHCBGIFFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-20-11-4-2-9(13(16)7-11)8-21-15(19)12-5-3-10(17)6-14(12)18/h2-7H,8,17-18H2,1H3.
What are the key properties of (2-fluoro-4-methoxyphenyl)methyl 2,4-diaminobenzoate?
(2-fluoro-4-methoxyphenyl)methyl 2,4-diaminobenzoate has a molecular weight of 290.29 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-methoxyphenyl)methyl 2,4-diaminobenzoate is sourced from PubChem (CID 102878337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).