methyl 5-amino-2-[6-(1,1-difluoroethyl)-3-pyridinyl]benzoate

C15H14F2N2O2 — CID 138678384

IUPACmethyl 5-amino-2-[6-(1,1-difluoroethyl)-3-pyridinyl]benzoate
SMILESCOC(=O)c1cc(N)ccc1-c1ccc(C(C)(F)F)nc1
InChIInChI=1S/C15H14F2N2O2/c1-15(16,17)13-6-3-9(8-19-13)11-5-4-10(18)7-12(11)14(20)21-2/h3-8H,18H2,1-2H3
InChIKeyQHFJJBTYIAVDBH-UHFFFAOYSA-N
MW292.29 g/mol
LogP3.23
Rot. Bonds3

About methyl 5-amino-2-[6-(1,1-difluoroethyl)-3-pyridinyl]benzoate

methyl 5-amino-2-[6-(1,1-difluoroethyl)-3-pyridinyl]benzoate (PubChem CID 138678384) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl 5-amino-2-[6-(1,1-difluoroethyl)-3-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[6-(1,1-difluoroethyl)-3-pyridinyl]benzoate
PubChem CID138678384
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC Namemethyl 5-amino-2-[6-(1,1-difluoroethyl)-3-pyridinyl]benzoate
SMILESCOC(=O)c1cc(N)ccc1-c1ccc(C(C)(F)F)nc1
InChIInChI=1S/C15H14F2N2O2/c1-15(16,17)13-6-3-9(8-19-13)11-5-4-10(18)7-12(11)14(20)21-2/h3-8H,18H2,1-2H3
InChIKeyQHFJJBTYIAVDBH-UHFFFAOYSA-N
XLogP3.23
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 53.23
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

methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
methyl 5-amino-2-(4-ethoxyphenyl)benzoate
CID 168665644
methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride
CID 118008295
6-(1,1-difluoroethyl)pyridin-3-amine
CID 84716660
methyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 168665377
methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate
CID 162426999
ethane;methyl 6-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
CID 144826384
methyl 2-amino-5-(2,4-difluorophenyl)pyridine-4-carboxylate
CID 172649615
methyl 5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoate
CID 138713364
methyl 4-amino-2-(4-fluorophenyl)benzoate
CID 18476027
methyl 5-amino-2-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134635398
methyl 2-amino-5-(4-methylsulfonylphenyl)pyridine-4-carboxylate
CID 172649603

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[6-(1,1-difluoroethyl)-3-pyridinyl]benzoate?
The IUPAC name of methyl 5-amino-2-[6-(1,1-difluoroethyl)-3-pyridinyl]benzoate (CID 138678384) is methyl 5-amino-2-[6-(1,1-difluoroethyl)-3-pyridinyl]benzoate.
What is the SMILES notation for methyl 5-amino-2-[6-(1,1-difluoroethyl)-3-pyridinyl]benzoate?
The canonical SMILES for methyl 5-amino-2-[6-(1,1-difluoroethyl)-3-pyridinyl]benzoate is COC(=O)c1cc(N)ccc1-c1ccc(C(C)(F)F)nc1.
What is the InChIKey of methyl 5-amino-2-[6-(1,1-difluoroethyl)-3-pyridinyl]benzoate?
The InChIKey is QHFJJBTYIAVDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c1-15(16,17)13-6-3-9(8-19-13)11-5-4-10(18)7-12(11)14(20)21-2/h3-8H,18H2,1-2H3.
What are the key properties of methyl 5-amino-2-[6-(1,1-difluoroethyl)-3-pyridinyl]benzoate?
methyl 5-amino-2-[6-(1,1-difluoroethyl)-3-pyridinyl]benzoate has a molecular weight of 292.29 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[6-(1,1-difluoroethyl)-3-pyridinyl]benzoate is sourced from PubChem (CID 138678384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).