2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate

C15H15FN2O2 — CID 103297942

IUPAC2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCCc2ccncc2)c1F
InChIInChI=1S/C15H15FN2O2/c1-10-8-12(17)9-13(14(10)16)15(19)20-7-4-11-2-5-18-6-3-11/h2-3,5-6,8-9H,4,7,17H2,1H3
InChIKeyVOFCIEOACFNYAJ-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.51
Rot. Bonds4

About 2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate

2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate (PubChem CID 103297942) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Name2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate
PubChem CID103297942
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCCc2ccncc2)c1F
InChIInChI=1S/C15H15FN2O2/c1-10-8-12(17)9-13(14(10)16)15(19)20-7-4-11-2-5-18-6-3-11/h2-3,5-6,8-9H,4,7,17H2,1H3
InChIKeyVOFCIEOACFNYAJ-UHFFFAOYSA-N
XLogP2.51
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.51
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-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297955
2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297819
6-hydroxyhexyl 5-amino-2-fluoro-3-methylbenzoate
CID 107706269
benzyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297807
3-imidazol-1-ylpropyl 5-amino-2-fluoro-3-methylbenzoate
CID 103298018
3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297902
[3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate
CID 103298057
(3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297871
(5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297925
[4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate
CID 103297993
(2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297939
2-pyridin-4-ylethyl 2-amino-3-chlorobenzoate
CID 115547803

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate?
The IUPAC name of 2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate (CID 103297942) is 2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate.
What is the SMILES notation for 2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate?
The canonical SMILES for 2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate is Cc1cc(N)cc(C(=O)OCCc2ccncc2)c1F.
What is the InChIKey of 2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate?
The InChIKey is VOFCIEOACFNYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-10-8-12(17)9-13(14(10)16)15(19)20-7-4-11-2-5-18-6-3-11/h2-3,5-6,8-9H,4,7,17H2,1H3.
What are the key properties of 2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate?
2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate has a molecular weight of 274.30 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate is sourced from PubChem (CID 103297942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).