1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol

C11H14F2N2O4 — CID 171890904

IUPAC1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C11H14F2N2O4/c1-14-3-2-10(16)11(17)6-4-9(15(18)19)8(13)5-7(6)12/h4-5,10-11,14,16-17H,2-3H2,1H3
InChIKeyAODSYKVMPAKSON-UHFFFAOYSA-N
MW276.24 g/mol
LogP0.88
Rot. Bonds6

About 1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol

1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol (PubChem CID 171890904) has the molecular formula C11H14F2N2O4 and a molecular weight of 276.24 g/mol. Its IUPAC name is 1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol
PubChem CID171890904
Molecular FormulaC11H14F2N2O4
Molecular Weight276.24 g/mol
Exact Mass276.09
IUPAC Name1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C11H14F2N2O4/c1-14-3-2-10(16)11(17)6-4-9(15(18)19)8(13)5-7(6)12/h4-5,10-11,14,16-17H,2-3H2,1H3
InChIKeyAODSYKVMPAKSON-UHFFFAOYSA-N
XLogP0.88
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883741
1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890662
1-(3,5-difluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890907
4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol
CID 171891360
1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone
CID 171890813
1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone
CID 171891152
1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol
CID 171890926
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-amino-1-(2-fluoro-4-methyl-5-nitrophenyl)propane-1,2-diol
CID 170828689
S-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822626

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol (CID 171890904) is 1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of 1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol?
The InChIKey is AODSYKVMPAKSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O4/c1-14-3-2-10(16)11(17)6-4-9(15(18)19)8(13)5-7(6)12/h4-5,10-11,14,16-17H,2-3H2,1H3.
What are the key properties of 1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol?
1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol has a molecular weight of 276.24 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171890904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).