ethyl 5-amino-2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluorobenzoate

C17H17F3N2O2 — CID 167343175

IUPACethyl 5-amino-2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluorobenzoate
SMILESCCOC(=O)c1cc(N)cc(F)c1-c1ccc(C(F)(F)CC)nc1
InChIInChI=1S/C17H17F3N2O2/c1-3-17(19,20)14-6-5-10(9-22-14)15-12(16(23)24-4-2)7-11(21)8-13(15)18/h5-9H,3-4,21H2,1-2H3
InChIKeyUBATVWGPHCHMTB-UHFFFAOYSA-N
MW338.33 g/mol
LogP4.15
Rot. Bonds5

About ethyl 5-amino-2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluorobenzoate

ethyl 5-amino-2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluorobenzoate (PubChem CID 167343175) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is ethyl 5-amino-2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluorobenzoate
PubChem CID167343175
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Nameethyl 5-amino-2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluorobenzoate
SMILESCCOC(=O)c1cc(N)cc(F)c1-c1ccc(C(F)(F)CC)nc1
InChIInChI=1S/C17H17F3N2O2/c1-3-17(19,20)14-6-5-10(9-22-14)15-12(16(23)24-4-2)7-11(21)8-13(15)18/h5-9H,3-4,21H2,1-2H3
InChIKeyUBATVWGPHCHMTB-UHFFFAOYSA-N
XLogP4.15
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 54.15
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

ethyl 5-amino-3-chloro-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate
CID 167343176
ethyl 5-amino-3-fluoro-2-(1-methylindazol-6-yl)benzoate
CID 150448868
ethyl 5-amino-3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)benzoate
CID 162427005
ethyl 5-amino-2-[6-(difluoromethyl)-3-pyridinyl]-3-methylbenzoate
CID 162426978
ethyl 5-amino-3-fluoropyridine-2-carboxylate
CID 119005075
ethyl 2-(6-ethyl-3-pyridinyl)-3-fluoro-5-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoacetyl]amino]benzoate
CID 142382355
methyl 5-amino-2-[6-(1,1-difluoroethyl)-3-pyridinyl]benzoate
CID 138678384
ethyl 5-amino-2-(4-tert-butylimidazol-1-yl)-3-fluorobenzoate
CID 135150931
ethyl 5-fluoro-2-(4-fluorophenyl)pyridine-4-carboxylate
CID 156896155
ethyl 5-amino-2-(3-methylpentan-3-ylamino)pyridine-3-carboxylate
CID 106331106
ethyl 2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylate
CID 142411152
ethyl 4-fluoro-6-iodopyridine-3-carboxylate
CID 131189599

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluorobenzoate?
The IUPAC name of ethyl 5-amino-2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluorobenzoate (CID 167343175) is ethyl 5-amino-2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluorobenzoate.
What is the SMILES notation for ethyl 5-amino-2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluorobenzoate?
The canonical SMILES for ethyl 5-amino-2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluorobenzoate is CCOC(=O)c1cc(N)cc(F)c1-c1ccc(C(F)(F)CC)nc1.
What is the InChIKey of ethyl 5-amino-2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluorobenzoate?
The InChIKey is UBATVWGPHCHMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c1-3-17(19,20)14-6-5-10(9-22-14)15-12(16(23)24-4-2)7-11(21)8-13(15)18/h5-9H,3-4,21H2,1-2H3.
What are the key properties of ethyl 5-amino-2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluorobenzoate?
ethyl 5-amino-2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluorobenzoate has a molecular weight of 338.33 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluorobenzoate is sourced from PubChem (CID 167343175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).