methyl 2,3-difluoro-4-(2-pyridin-2-ylethylamino)benzoate

C15H14F2N2O2 — CID 79834307

IUPACmethyl 2,3-difluoro-4-(2-pyridin-2-ylethylamino)benzoate
SMILESCOC(=O)c1ccc(NCCc2ccccn2)c(F)c1F
InChIInChI=1S/C15H14F2N2O2/c1-21-15(20)11-5-6-12(14(17)13(11)16)19-9-7-10-4-2-3-8-18-10/h2-6,8,19H,7,9H2,1H3
InChIKeyXMXZDQHESURGIX-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.80
Rot. Bonds5

About methyl 2,3-difluoro-4-(2-pyridin-2-ylethylamino)benzoate

methyl 2,3-difluoro-4-(2-pyridin-2-ylethylamino)benzoate (PubChem CID 79834307) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl 2,3-difluoro-4-(2-pyridin-2-ylethylamino)benzoate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-4-(2-pyridin-2-ylethylamino)benzoate
PubChem CID79834307
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC Namemethyl 2,3-difluoro-4-(2-pyridin-2-ylethylamino)benzoate
SMILESCOC(=O)c1ccc(NCCc2ccccn2)c(F)c1F
InChIInChI=1S/C15H14F2N2O2/c1-21-15(20)11-5-6-12(14(17)13(11)16)19-9-7-10-4-2-3-8-18-10/h2-6,8,19H,7,9H2,1H3
InChIKeyXMXZDQHESURGIX-UHFFFAOYSA-N
XLogP2.80
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,3-difluoro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80683986
methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate
CID 104762460
2,3-difluoro-N-(2-pyridin-2-ylethyl)aniline
CID 61076812
methyl 2,3-difluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoate
CID 79834902
methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate
CID 83205058
methyl 2,3-difluoro-4-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106337575
1-N,2-N-bis(2-pyridin-2-ylethyl)benzene-1,2-diamine;copper(1+);tetrafluoroborate
CID 139182393
2-(2-pyridin-2-ylethylamino)benzamide
CID 70453940
methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate
CID 115326260
2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide
CID 107934445
methyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate
CID 115455150
methyl 2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzoate
CID 79834893

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluoro-4-(2-pyridin-2-ylethylamino)benzoate?
The IUPAC name of methyl 2,3-difluoro-4-(2-pyridin-2-ylethylamino)benzoate (CID 79834307) is methyl 2,3-difluoro-4-(2-pyridin-2-ylethylamino)benzoate.
What is the SMILES notation for methyl 2,3-difluoro-4-(2-pyridin-2-ylethylamino)benzoate?
The canonical SMILES for methyl 2,3-difluoro-4-(2-pyridin-2-ylethylamino)benzoate is COC(=O)c1ccc(NCCc2ccccn2)c(F)c1F.
What is the InChIKey of methyl 2,3-difluoro-4-(2-pyridin-2-ylethylamino)benzoate?
The InChIKey is XMXZDQHESURGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c1-21-15(20)11-5-6-12(14(17)13(11)16)19-9-7-10-4-2-3-8-18-10/h2-6,8,19H,7,9H2,1H3.
What are the key properties of methyl 2,3-difluoro-4-(2-pyridin-2-ylethylamino)benzoate?
methyl 2,3-difluoro-4-(2-pyridin-2-ylethylamino)benzoate has a molecular weight of 292.29 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-difluoro-4-(2-pyridin-2-ylethylamino)benzoate is sourced from PubChem (CID 79834307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).