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

C15H20F2N2O2 — CID 79835276

IUPACmethyl 2,3-difluoro-4-(2-piperidin-3-ylethylamino)benzoate
SMILESCOC(=O)c1ccc(NCCC2CCCNC2)c(F)c1F
InChIInChI=1S/C15H20F2N2O2/c1-21-15(20)11-4-5-12(14(17)13(11)16)19-8-6-10-3-2-7-18-9-10/h4-5,10,18-19H,2-3,6-9H2,1H3
InChIKeyHRTVXSHUBDIJFH-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.55
Rot. Bonds5

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

methyl 2,3-difluoro-4-(2-piperidin-3-ylethylamino)benzoate (PubChem CID 79835276) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is methyl 2,3-difluoro-4-(2-piperidin-3-ylethylamino)benzoate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-4-(2-piperidin-3-ylethylamino)benzoate
PubChem CID79835276
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Namemethyl 2,3-difluoro-4-(2-piperidin-3-ylethylamino)benzoate
SMILESCOC(=O)c1ccc(NCCC2CCCNC2)c(F)c1F
InChIInChI=1S/C15H20F2N2O2/c1-21-15(20)11-4-5-12(14(17)13(11)16)19-8-6-10-3-2-7-18-9-10/h4-5,10,18-19H,2-3,6-9H2,1H3
InChIKeyHRTVXSHUBDIJFH-UHFFFAOYSA-N
XLogP2.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,4-trifluoro-N-(2-piperidin-3-ylethyl)benzamide
CID 79749359
methyl 4-(2-piperidin-3-ylethylamino)pyridine-2-carboxylate
CID 66287511
2-methyl-4-(2-piperidin-3-ylethylamino)benzamide
CID 81278418
methyl 4-chloro-2-(2-piperidin-3-ylethylsulfamoyl)benzoate
CID 119979722
1-(2,3-difluoro-4-methylphenyl)-2-piperidin-3-ylethanone
CID 107514868
2,3,4-trimethyl-N-(2-piperidin-3-ylethyl)aniline
CID 115211299
methyl 2-fluoro-6-(2-piperidin-3-ylethylsulfamoyl)benzoate;hydrochloride
CID 119979747
methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate
CID 83205058
methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate
CID 104762460
methyl 4-(2-piperidin-3-ylethyl)benzoate
CID 126844861
4-methylsulfanyl-N-(2-piperidin-3-ylethyl)aniline
CID 115211278
methyl 2,3-difluoro-4-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106337575

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluoro-4-(2-piperidin-3-ylethylamino)benzoate?
The IUPAC name of methyl 2,3-difluoro-4-(2-piperidin-3-ylethylamino)benzoate (CID 79835276) is methyl 2,3-difluoro-4-(2-piperidin-3-ylethylamino)benzoate.
What is the SMILES notation for methyl 2,3-difluoro-4-(2-piperidin-3-ylethylamino)benzoate?
The canonical SMILES for methyl 2,3-difluoro-4-(2-piperidin-3-ylethylamino)benzoate is COC(=O)c1ccc(NCCC2CCCNC2)c(F)c1F.
What is the InChIKey of methyl 2,3-difluoro-4-(2-piperidin-3-ylethylamino)benzoate?
The InChIKey is HRTVXSHUBDIJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-21-15(20)11-4-5-12(14(17)13(11)16)19-8-6-10-3-2-7-18-9-10/h4-5,10,18-19H,2-3,6-9H2,1H3.
What are the key properties of methyl 2,3-difluoro-4-(2-piperidin-3-ylethylamino)benzoate?
methyl 2,3-difluoro-4-(2-piperidin-3-ylethylamino)benzoate has a molecular weight of 298.33 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-difluoro-4-(2-piperidin-3-ylethylamino)benzoate is sourced from PubChem (CID 79835276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).