methyl 2,3-difluorobenzoate;methyl 3-fluoro-2-(2-morpholin-4-ylethylamino)benzoate;2-morpholin-4-ylethanamine

C28H39F3N4O6 — CID 162249282

IUPACmethyl 2,3-difluorobenzoate;methyl 3-fluoro-2-(2-morpholin-4-ylethylamino)benzoate;2-morpholin-4-ylethanamine
SMILESCOC(=O)c1cccc(F)c1F.COC(=O)c1cccc(F)c1NCCN1CCOCC1.NCCN1CCOCC1
InChIInChI=1S/C14H19FN2O3.C8H6F2O2.C6H14N2O/c1-19-14(18)11-3-2-4-12(15)13(11)16-5-6-17-7-9-20-10-8-17;1-12-8(11)5-3-2-4-6(9)7(5)10;7-1-2-8-3-5-9-6-4-8/h2-4,16H,5-10H2,1H3;2-4H,1H3;1-7H2
InChIKeyZXTNRLVMOFFSSI-UHFFFAOYSA-N
MW584.64 g/mol
LogP2.39
Rot. Bonds8

About methyl 2,3-difluorobenzoate;methyl 3-fluoro-2-(2-morpholin-4-ylethylamino)benzoate;2-morpholin-4-ylethanamine

methyl 2,3-difluorobenzoate;methyl 3-fluoro-2-(2-morpholin-4-ylethylamino)benzoate;2-morpholin-4-ylethanamine (PubChem CID 162249282) has the molecular formula C28H39F3N4O6 and a molecular weight of 584.64 g/mol. Its IUPAC name is methyl 2,3-difluorobenzoate;methyl 3-fluoro-2-(2-morpholin-4-ylethylamino)benzoate;2-morpholin-4-ylethanamine.

Molecular Properties

Compound Namemethyl 2,3-difluorobenzoate;methyl 3-fluoro-2-(2-morpholin-4-ylethylamino)benzoate;2-morpholin-4-ylethanamine
PubChem CID162249282
Molecular FormulaC28H39F3N4O6
Molecular Weight584.64 g/mol
Exact Mass584.28
IUPAC Namemethyl 2,3-difluorobenzoate;methyl 3-fluoro-2-(2-morpholin-4-ylethylamino)benzoate;2-morpholin-4-ylethanamine
SMILESCOC(=O)c1cccc(F)c1F.COC(=O)c1cccc(F)c1NCCN1CCOCC1.NCCN1CCOCC1
InChIInChI=1S/C14H19FN2O3.C8H6F2O2.C6H14N2O/c1-19-14(18)11-3-2-4-12(15)13(11)16-5-6-17-7-9-20-10-8-17;1-12-8(11)5-3-2-4-6(9)7(5)10;7-1-2-8-3-5-9-6-4-8/h2-4,16H,5-10H2,1H3;2-4H,1H3;1-7H2
InChIKeyZXTNRLVMOFFSSI-UHFFFAOYSA-N
XLogP2.39
TPSA115.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.64
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2,3-difluorobenzoate;methyl 3-fluoro-2-(2-morpholin-4-ylethylamino)benzoate;2-morpholin-4-ylethanamine with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-amino-3-(3-morpholin-4-ylpropylamino)benzoate
CID 115544710
3-O-ethyl 8-O-methyl 4-(2-morpholin-4-ylethylamino)quinoline-3,8-dicarboxylate
CID 1191454
N-(2,6-difluorophenyl)-6-(2-morpholin-4-ylethylamino)pyridine-3-carboxamide
CID 109154096
2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid
CID 107539944
2-amino-3-(2-morpholin-4-ylethylamino)benzamide
CID 113332479
methyl 2-[acetyl-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]amino]benzoate
CID 113176051
methyl 3-hydroxy-5-(2-morpholin-4-ylethylamino)benzoate
CID 163959263
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 113073702
3-fluoro-2-(2-morpholin-4-ylethoxy)benzoic acid
CID 112612211
2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
CID 107934440
methyl 3-bromo-2-(morpholin-4-ylmethyl)benzoate
CID 172876070
N-(2,6-difluorophenyl)-6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidine-4-carboxamide
CID 109325294

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluorobenzoate;methyl 3-fluoro-2-(2-morpholin-4-ylethylamino)benzoate;2-morpholin-4-ylethanamine?
The IUPAC name of methyl 2,3-difluorobenzoate;methyl 3-fluoro-2-(2-morpholin-4-ylethylamino)benzoate;2-morpholin-4-ylethanamine (CID 162249282) is methyl 2,3-difluorobenzoate;methyl 3-fluoro-2-(2-morpholin-4-ylethylamino)benzoate;2-morpholin-4-ylethanamine.
What is the SMILES notation for methyl 2,3-difluorobenzoate;methyl 3-fluoro-2-(2-morpholin-4-ylethylamino)benzoate;2-morpholin-4-ylethanamine?
The canonical SMILES for methyl 2,3-difluorobenzoate;methyl 3-fluoro-2-(2-morpholin-4-ylethylamino)benzoate;2-morpholin-4-ylethanamine is COC(=O)c1cccc(F)c1F.COC(=O)c1cccc(F)c1NCCN1CCOCC1.NCCN1CCOCC1.
What is the InChIKey of methyl 2,3-difluorobenzoate;methyl 3-fluoro-2-(2-morpholin-4-ylethylamino)benzoate;2-morpholin-4-ylethanamine?
The InChIKey is ZXTNRLVMOFFSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3.C8H6F2O2.C6H14N2O/c1-19-14(18)11-3-2-4-12(15)13(11)16-5-6-17-7-9-20-10-8-17;1-12-8(11)5-3-2-4-6(9)7(5)10;7-1-2-8-3-5-9-6-4-8/h2-4,16H,5-10H2,1H3;2-4H,1H3;1-7H2.
What are the key properties of methyl 2,3-difluorobenzoate;methyl 3-fluoro-2-(2-morpholin-4-ylethylamino)benzoate;2-morpholin-4-ylethanamine?
methyl 2,3-difluorobenzoate;methyl 3-fluoro-2-(2-morpholin-4-ylethylamino)benzoate;2-morpholin-4-ylethanamine has a molecular weight of 584.64 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-difluorobenzoate;methyl 3-fluoro-2-(2-morpholin-4-ylethylamino)benzoate;2-morpholin-4-ylethanamine is sourced from PubChem (CID 162249282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).