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

C17H17ClF2N2O2 — CID 167343176

IUPACethyl 5-amino-3-chloro-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1-c1ccc(C(F)(F)CC)nc1
InChIInChI=1S/C17H17ClF2N2O2/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
InChIKeyYWZUBUMYNLKYIL-UHFFFAOYSA-N
MW354.78 g/mol
LogP4.66
Rot. Bonds5

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

ethyl 5-amino-3-chloro-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate (PubChem CID 167343176) has the molecular formula C17H17ClF2N2O2 and a molecular weight of 354.78 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate
PubChem CID167343176
Molecular FormulaC17H17ClF2N2O2
Molecular Weight354.78 g/mol
Exact Mass354.09
IUPAC Nameethyl 5-amino-3-chloro-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1-c1ccc(C(F)(F)CC)nc1
InChIInChI=1S/C17H17ClF2N2O2/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
InChIKeyYWZUBUMYNLKYIL-UHFFFAOYSA-N
XLogP4.66
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.78
LogP ≤ 54.66
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-2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluorobenzoate
CID 167343175
ethyl 5-amino-2-[6-(difluoromethyl)-3-pyridinyl]-3-methylbenzoate
CID 162426978
ethyl 5-amino-3-chloro-2-nitrobenzoate
CID 171022222
ethyl 5-amino-3-fluoro-2-(1-methylindazol-6-yl)benzoate
CID 150448868
methyl 5-amino-2-[6-(1,1-difluoroethyl)-3-pyridinyl]benzoate
CID 138678384
ethyl 5-amino-2-[2,2-dimethylpropyl(methyl)amino]pyridine-3-carboxylate
CID 114047135
ethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate
CID 107196441
ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 19791830
ethyl 5-amino-2-[(5-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate
CID 107198756
ethyl 5-amino-2-(3-methylpentan-3-ylamino)pyridine-3-carboxylate
CID 106331106
ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate
CID 107198798
ethyl 4-chloro-6-(difluoromethyl)pyridine-3-carboxylate
CID 133088345

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate (CID 167343176) is ethyl 5-amino-3-chloro-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate is CCOC(=O)c1cc(N)cc(Cl)c1-c1ccc(C(F)(F)CC)nc1.
What is the InChIKey of ethyl 5-amino-3-chloro-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate?
The InChIKey is YWZUBUMYNLKYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N2O2/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-3-chloro-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate?
ethyl 5-amino-3-chloro-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate has a molecular weight of 354.78 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-chloro-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate is sourced from PubChem (CID 167343176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).