1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone

C13H17F2NO3 — CID 171890813

IUPAC1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone
SMILESCNCCC(O)C(O)c1cc(C(C)=O)c(F)cc1F
InChIInChI=1S/C13H17F2NO3/c1-7(17)8-5-9(11(15)6-10(8)14)13(19)12(18)3-4-16-2/h5-6,12-13,16,18-19H,3-4H2,1-2H3
InChIKeyDKEJINPONIDSMD-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.17
Rot. Bonds6

About 1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone

1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone (PubChem CID 171890813) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone.

Molecular Properties

Compound Name1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone
PubChem CID171890813
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone
SMILESCNCCC(O)C(O)c1cc(C(C)=O)c(F)cc1F
InChIInChI=1S/C13H17F2NO3/c1-7(17)8-5-9(11(15)6-10(8)14)13(19)12(18)3-4-16-2/h5-6,12-13,16,18-19H,3-4H2,1-2H3
InChIKeyDKEJINPONIDSMD-UHFFFAOYSA-N
XLogP1.17
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone with MolForge

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Related Compounds

methyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896186
1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone
CID 171890543
1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890904
4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171883626
1-[2-fluoro-5-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890126
1-(2-fluoro-4-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889755
1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889753
3-(5-acetyl-2,4-difluorophenyl)-2,3-dihydroxypropanamide
CID 171868759
1-[2-fluoro-4-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890128
4-[1,2-dihydroxy-4-(methylamino)butyl]-3,5-difluorobenzoic acid
CID 171890795
1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone
CID 171890501
4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzoic acid
CID 171890797

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone?
The IUPAC name of 1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone (CID 171890813) is 1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone.
What is the SMILES notation for 1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone?
The canonical SMILES for 1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone is CNCCC(O)C(O)c1cc(C(C)=O)c(F)cc1F.
What is the InChIKey of 1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone?
The InChIKey is DKEJINPONIDSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-7(17)8-5-9(11(15)6-10(8)14)13(19)12(18)3-4-16-2/h5-6,12-13,16,18-19H,3-4H2,1-2H3.
What are the key properties of 1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone?
1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone has a molecular weight of 273.28 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone is sourced from PubChem (CID 171890813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).