[3-[(2,4-difluorophenyl)methyl-propylamino]-2-hydroxypropyl] butanoate

C17H25F2NO3 — CID 42837093

IUPAC[3-[(2,4-difluorophenyl)methyl-propylamino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(CCC)Cc1ccc(F)cc1F
InChIInChI=1S/C17H25F2NO3/c1-3-5-17(22)23-12-15(21)11-20(8-4-2)10-13-6-7-14(18)9-16(13)19/h6-7,9,15,21H,3-5,8,10-12H2,1-2H3
InChIKeyFZKSXIPEDPKOIW-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.88
Rot. Bonds10

About [3-[(2,4-difluorophenyl)methyl-propylamino]-2-hydroxypropyl] butanoate

[3-[(2,4-difluorophenyl)methyl-propylamino]-2-hydroxypropyl] butanoate (PubChem CID 42837093) has the molecular formula C17H25F2NO3 and a molecular weight of 329.39 g/mol. Its IUPAC name is [3-[(2,4-difluorophenyl)methyl-propylamino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[3-[(2,4-difluorophenyl)methyl-propylamino]-2-hydroxypropyl] butanoate
PubChem CID42837093
Molecular FormulaC17H25F2NO3
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Name[3-[(2,4-difluorophenyl)methyl-propylamino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(CCC)Cc1ccc(F)cc1F
InChIInChI=1S/C17H25F2NO3/c1-3-5-17(22)23-12-15(21)11-20(8-4-2)10-13-6-7-14(18)9-16(13)19/h6-7,9,15,21H,3-5,8,10-12H2,1-2H3
InChIKeyFZKSXIPEDPKOIW-UHFFFAOYSA-N
XLogP2.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,4-difluorophenyl)methyl-propylamino]-2-hydroxypropyl] butanoate?
The IUPAC name of [3-[(2,4-difluorophenyl)methyl-propylamino]-2-hydroxypropyl] butanoate (CID 42837093) is [3-[(2,4-difluorophenyl)methyl-propylamino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [3-[(2,4-difluorophenyl)methyl-propylamino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [3-[(2,4-difluorophenyl)methyl-propylamino]-2-hydroxypropyl] butanoate is CCCC(=O)OCC(O)CN(CCC)Cc1ccc(F)cc1F.
What is the InChIKey of [3-[(2,4-difluorophenyl)methyl-propylamino]-2-hydroxypropyl] butanoate?
The InChIKey is FZKSXIPEDPKOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2NO3/c1-3-5-17(22)23-12-15(21)11-20(8-4-2)10-13-6-7-14(18)9-16(13)19/h6-7,9,15,21H,3-5,8,10-12H2,1-2H3.
What are the key properties of [3-[(2,4-difluorophenyl)methyl-propylamino]-2-hydroxypropyl] butanoate?
[3-[(2,4-difluorophenyl)methyl-propylamino]-2-hydroxypropyl] butanoate has a molecular weight of 329.39 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,4-difluorophenyl)methyl-propylamino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 42837093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).