pyridin-4-ylmethyl 4-amino-3-fluorobenzoate

C13H11FN2O2 — CID 55102687

IUPACpyridin-4-ylmethyl 4-amino-3-fluorobenzoate
SMILESNc1ccc(C(=O)OCc2ccncc2)cc1F
InChIInChI=1S/C13H11FN2O2/c14-11-7-10(1-2-12(11)15)13(17)18-8-9-3-5-16-6-4-9/h1-7H,8,15H2
InChIKeyKLTRJZCQBXBLGD-UHFFFAOYSA-N
MW246.24 g/mol
LogP2.16
Rot. Bonds3

About pyridin-4-ylmethyl 4-amino-3-fluorobenzoate

pyridin-4-ylmethyl 4-amino-3-fluorobenzoate (PubChem CID 55102687) has the molecular formula C13H11FN2O2 and a molecular weight of 246.24 g/mol. Its IUPAC name is pyridin-4-ylmethyl 4-amino-3-fluorobenzoate.

Molecular Properties

Compound Namepyridin-4-ylmethyl 4-amino-3-fluorobenzoate
PubChem CID55102687
Molecular FormulaC13H11FN2O2
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Namepyridin-4-ylmethyl 4-amino-3-fluorobenzoate
SMILESNc1ccc(C(=O)OCc2ccncc2)cc1F
InChIInChI=1S/C13H11FN2O2/c14-11-7-10(1-2-12(11)15)13(17)18-8-9-3-5-16-6-4-9/h1-7H,8,15H2
InChIKeyKLTRJZCQBXBLGD-UHFFFAOYSA-N
XLogP2.16
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.16
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-fluorophenyl)methyl 4-amino-3-fluorobenzoate
CID 62682624
(3-cyano-4-fluorophenyl)methyl 4-amino-3-fluorobenzoate
CID 103758706
3-fluoropropyl 4-amino-3-fluorobenzoate
CID 81114032
4-amino-3-fluoro-N-(2-pyridin-4-ylethyl)benzamide
CID 62680036
(3-cyanophenyl)methyl 4-amino-3-fluorobenzoate
CID 62682433
2-methoxyethyl 4-amino-3-fluorobenzoate
CID 62681168
(4-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 61322774
(2-cyano-3-pyridinyl)methyl 4-amino-3-fluorobenzoate
CID 62895652
(2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate
CID 62681353
(4-chlorophenyl)methyl 4-amino-3-chlorobenzoate
CID 64687569
2-fluoro-4-phenylmethoxycarbonylbenzoic acid
CID 59295092
(3-bromothiophen-2-yl)methyl 4-amino-3-fluorobenzoate
CID 62682442

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl 4-amino-3-fluorobenzoate?
The IUPAC name of pyridin-4-ylmethyl 4-amino-3-fluorobenzoate (CID 55102687) is pyridin-4-ylmethyl 4-amino-3-fluorobenzoate.
What is the SMILES notation for pyridin-4-ylmethyl 4-amino-3-fluorobenzoate?
The canonical SMILES for pyridin-4-ylmethyl 4-amino-3-fluorobenzoate is Nc1ccc(C(=O)OCc2ccncc2)cc1F.
What is the InChIKey of pyridin-4-ylmethyl 4-amino-3-fluorobenzoate?
The InChIKey is KLTRJZCQBXBLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2/c14-11-7-10(1-2-12(11)15)13(17)18-8-9-3-5-16-6-4-9/h1-7H,8,15H2.
What are the key properties of pyridin-4-ylmethyl 4-amino-3-fluorobenzoate?
pyridin-4-ylmethyl 4-amino-3-fluorobenzoate has a molecular weight of 246.24 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl 4-amino-3-fluorobenzoate is sourced from PubChem (CID 55102687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).