ethyl 4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate

C14H19F2NO3 — CID 64578937

IUPACethyl 4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate
SMILESCCOC(=O)CCCNCC(O)c1c(F)cccc1F
InChIInChI=1S/C14H19F2NO3/c1-2-20-13(19)7-4-8-17-9-12(18)14-10(15)5-3-6-11(14)16/h3,5-6,12,17-18H,2,4,7-9H2,1H3
InChIKeyZXVKINMZWQOEMF-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.93
Rot. Bonds8

About ethyl 4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate

ethyl 4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate (PubChem CID 64578937) has the molecular formula C14H19F2NO3 and a molecular weight of 287.31 g/mol. Its IUPAC name is ethyl 4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate
PubChem CID64578937
Molecular FormulaC14H19F2NO3
Molecular Weight287.31 g/mol
Exact Mass287.13
IUPAC Nameethyl 4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate
SMILESCCOC(=O)CCCNCC(O)c1c(F)cccc1F
InChIInChI=1S/C14H19F2NO3/c1-2-20-13(19)7-4-8-17-9-12(18)14-10(15)5-3-6-11(14)16/h3,5-6,12,17-18H,2,4,7-9H2,1H3
InChIKeyZXVKINMZWQOEMF-UHFFFAOYSA-N
XLogP1.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2,6-difluorophenyl)methylamino]butanoate
CID 64579101
ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate
CID 60720227
5-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]pentan-2-ol
CID 106131236
2-(2-butoxyethylamino)-1-(2,6-difluorophenyl)ethanol
CID 61171635
2-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-N,N-dimethylacetamide
CID 60901983
ethyl 2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]acetate
CID 54937977
ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate
CID 80979995
ethyl 3-amino-3-(2,6-difluorophenyl)propanoate
CID 43147915
1-butyl-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
CID 111450361
ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate
CID 64580460
2-[2-(3-ethoxy-3-oxopropyl)-6-fluorophenyl]-2-hydroxyacetic acid
CID 118847911
ethyl 6-(2-phenylpropylamino)hexanoate
CID 104591443

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate (CID 64578937) is ethyl 4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate is CCOC(=O)CCCNCC(O)c1c(F)cccc1F.
What is the InChIKey of ethyl 4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate?
The InChIKey is ZXVKINMZWQOEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3/c1-2-20-13(19)7-4-8-17-9-12(18)14-10(15)5-3-6-11(14)16/h3,5-6,12,17-18H,2,4,7-9H2,1H3.
What are the key properties of ethyl 4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate?
ethyl 4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate has a molecular weight of 287.31 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate is sourced from PubChem (CID 64578937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).