methyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-ethylamino]propanoate

C14H19F2NO3 — CID 110910651

IUPACmethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)CC(O)c1ccc(F)cc1F
InChIInChI=1S/C14H19F2NO3/c1-3-17(7-6-14(19)20-2)9-13(18)11-5-4-10(15)8-12(11)16/h4-5,8,13,18H,3,6-7,9H2,1-2H3
InChIKeyBQSZRUCCDSXPBR-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.88
Rot. Bonds7

About methyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-ethylamino]propanoate

methyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-ethylamino]propanoate (PubChem CID 110910651) has the molecular formula C14H19F2NO3 and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-ethylamino]propanoate
PubChem CID110910651
Molecular FormulaC14H19F2NO3
Molecular Weight287.31 g/mol
Exact Mass287.13
IUPAC Namemethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)CC(O)c1ccc(F)cc1F
InChIInChI=1S/C14H19F2NO3/c1-3-17(7-6-14(19)20-2)9-13(18)11-5-4-10(15)8-12(11)16/h4-5,8,13,18H,3,6-7,9H2,1-2H3
InChIKeyBQSZRUCCDSXPBR-UHFFFAOYSA-N
XLogP1.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-difluorophenyl)-2-[ethyl(2-hydroxyethyl)amino]ethanol
CID 82217059
2-[cyclopropylmethyl(ethyl)amino]-1-(2,4-difluorophenyl)ethanol
CID 111118143
2-[butyl-[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]acetamide
CID 110898529
methyl 3-[ethyl(2-hydroxypropyl)amino]propanoate
CID 62026208
methyl 5-amino-5-(2,4-difluorophenyl)pentanoate
CID 54927803
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
methyl 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]-ethylamino]propanoate
CID 61011021
2-[bis(prop-2-ynyl)amino]-1-(2,4-difluorophenyl)ethanol
CID 111490393
methyl 3-(2,4-difluorophenyl)-3-(ethylamino)propanoate
CID 65234652
2-[cyclopropyl(ethyl)amino]-1-(2,4-difluorophenyl)ethanol
CID 110897810
2-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-methylamino]-N-propan-2-ylacetamide
CID 110897731
3-(N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-4-fluoroanilino)propanamide
CID 111448247

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-ethylamino]propanoate?
The IUPAC name of methyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-ethylamino]propanoate (CID 110910651) is methyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-ethylamino]propanoate?
The canonical SMILES for methyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-ethylamino]propanoate is CCN(CCC(=O)OC)CC(O)c1ccc(F)cc1F.
What is the InChIKey of methyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-ethylamino]propanoate?
The InChIKey is BQSZRUCCDSXPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3/c1-3-17(7-6-14(19)20-2)9-13(18)11-5-4-10(15)8-12(11)16/h4-5,8,13,18H,3,6-7,9H2,1-2H3.
What are the key properties of methyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-ethylamino]propanoate?
methyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-ethylamino]propanoate has a molecular weight of 287.31 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-ethylamino]propanoate is sourced from PubChem (CID 110910651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).