ethyl 5-amino-2-[6-(difluoromethyl)-3-pyridinyl]-3-methylbenzoate

C16H16F2N2O2 — CID 162426978

IUPACethyl 5-amino-2-[6-(difluoromethyl)-3-pyridinyl]-3-methylbenzoate
SMILESCCOC(=O)c1cc(N)cc(C)c1-c1ccc(C(F)F)nc1
InChIInChI=1S/C16H16F2N2O2/c1-3-22-16(21)12-7-11(19)6-9(2)14(12)10-4-5-13(15(17)18)20-8-10/h4-8,15H,3,19H2,1-2H3
InChIKeyGMVVQLJQNCDCRQ-UHFFFAOYSA-N
MW306.31 g/mol
LogP3.75
Rot. Bonds4

About ethyl 5-amino-2-[6-(difluoromethyl)-3-pyridinyl]-3-methylbenzoate

ethyl 5-amino-2-[6-(difluoromethyl)-3-pyridinyl]-3-methylbenzoate (PubChem CID 162426978) has the molecular formula C16H16F2N2O2 and a molecular weight of 306.31 g/mol. Its IUPAC name is ethyl 5-amino-2-[6-(difluoromethyl)-3-pyridinyl]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-[6-(difluoromethyl)-3-pyridinyl]-3-methylbenzoate
PubChem CID162426978
Molecular FormulaC16H16F2N2O2
Molecular Weight306.31 g/mol
Exact Mass306.12
IUPAC Nameethyl 5-amino-2-[6-(difluoromethyl)-3-pyridinyl]-3-methylbenzoate
SMILESCCOC(=O)c1cc(N)cc(C)c1-c1ccc(C(F)F)nc1
InChIInChI=1S/C16H16F2N2O2/c1-3-22-16(21)12-7-11(19)6-9(2)14(12)10-4-5-13(15(17)18)20-8-10/h4-8,15H,3,19H2,1-2H3
InChIKeyGMVVQLJQNCDCRQ-UHFFFAOYSA-N
XLogP3.75
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 53.75
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 6-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 133091151
ethyl 5-amino-3-chloro-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate
CID 167343176
ethyl 4-chloro-6-(difluoromethyl)pyridine-3-carboxylate
CID 133088345
ethyl 6-(difluoromethyl)-4-methoxypyridine-3-carboxylate
CID 134682660
ethyl 6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 134658831
ethyl 2-(difluoromethyl)-5-[3-(difluoromethyl)-4-fluorophenyl]pyridine-3-carboxylate
CID 155385717
ethyl 5-amino-3-fluoro-2-(1-methylindazol-6-yl)benzoate
CID 150448868
ethyl 3-amino-2-chloro-6-(difluoromethyl)pyridine-4-carboxylate
CID 134671239
ethyl 5-amino-3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)benzoate
CID 162427005
ethyl 5-[5-(difluoromethyl)thiophen-2-yl]-2-methylpyridine-3-carboxylate
CID 155385650
methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate
CID 11850314

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-[6-(difluoromethyl)-3-pyridinyl]-3-methylbenzoate?
The IUPAC name of ethyl 5-amino-2-[6-(difluoromethyl)-3-pyridinyl]-3-methylbenzoate (CID 162426978) is ethyl 5-amino-2-[6-(difluoromethyl)-3-pyridinyl]-3-methylbenzoate.
What is the SMILES notation for ethyl 5-amino-2-[6-(difluoromethyl)-3-pyridinyl]-3-methylbenzoate?
The canonical SMILES for ethyl 5-amino-2-[6-(difluoromethyl)-3-pyridinyl]-3-methylbenzoate is CCOC(=O)c1cc(N)cc(C)c1-c1ccc(C(F)F)nc1.
What is the InChIKey of ethyl 5-amino-2-[6-(difluoromethyl)-3-pyridinyl]-3-methylbenzoate?
The InChIKey is GMVVQLJQNCDCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O2/c1-3-22-16(21)12-7-11(19)6-9(2)14(12)10-4-5-13(15(17)18)20-8-10/h4-8,15H,3,19H2,1-2H3.
What are the key properties of ethyl 5-amino-2-[6-(difluoromethyl)-3-pyridinyl]-3-methylbenzoate?
ethyl 5-amino-2-[6-(difluoromethyl)-3-pyridinyl]-3-methylbenzoate has a molecular weight of 306.31 g/mol, XLogP of 3.75, 4 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-(difluoromethyl)-3-pyridinyl]-3-methylbenzoate is sourced from PubChem (CID 162426978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).