2-pyridin-2-ylethyl 4-amino-2,5-difluorobenzoate

C14H12F2N2O2 — CID 104700397

IUPAC2-pyridin-2-ylethyl 4-amino-2,5-difluorobenzoate
SMILESNc1cc(F)c(C(=O)OCCc2ccccn2)cc1F
InChIInChI=1S/C14H12F2N2O2/c15-11-8-13(17)12(16)7-10(11)14(19)20-6-4-9-3-1-2-5-18-9/h1-3,5,7-8H,4,6,17H2
InChIKeyWYXTXRCRUDTUOR-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.34
Rot. Bonds4

About 2-pyridin-2-ylethyl 4-amino-2,5-difluorobenzoate

2-pyridin-2-ylethyl 4-amino-2,5-difluorobenzoate (PubChem CID 104700397) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-pyridin-2-ylethyl 4-amino-2,5-difluorobenzoate.

Molecular Properties

Compound Name2-pyridin-2-ylethyl 4-amino-2,5-difluorobenzoate
PubChem CID104700397
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name2-pyridin-2-ylethyl 4-amino-2,5-difluorobenzoate
SMILESNc1cc(F)c(C(=O)OCCc2ccccn2)cc1F
InChIInChI=1S/C14H12F2N2O2/c15-11-8-13(17)12(16)7-10(11)14(19)20-6-4-9-3-1-2-5-18-9/h1-3,5,7-8H,4,6,17H2
InChIKeyWYXTXRCRUDTUOR-UHFFFAOYSA-N
XLogP2.34
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylethyl 4-amino-2,5-difluorobenzoate?
The IUPAC name of 2-pyridin-2-ylethyl 4-amino-2,5-difluorobenzoate (CID 104700397) is 2-pyridin-2-ylethyl 4-amino-2,5-difluorobenzoate.
What is the SMILES notation for 2-pyridin-2-ylethyl 4-amino-2,5-difluorobenzoate?
The canonical SMILES for 2-pyridin-2-ylethyl 4-amino-2,5-difluorobenzoate is Nc1cc(F)c(C(=O)OCCc2ccccn2)cc1F.
What is the InChIKey of 2-pyridin-2-ylethyl 4-amino-2,5-difluorobenzoate?
The InChIKey is WYXTXRCRUDTUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c15-11-8-13(17)12(16)7-10(11)14(19)20-6-4-9-3-1-2-5-18-9/h1-3,5,7-8H,4,6,17H2.
What are the key properties of 2-pyridin-2-ylethyl 4-amino-2,5-difluorobenzoate?
2-pyridin-2-ylethyl 4-amino-2,5-difluorobenzoate has a molecular weight of 278.26 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylethyl 4-amino-2,5-difluorobenzoate is sourced from PubChem (CID 104700397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).