N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide

C12H14F2N2O5 — CID 171883741

IUPACN-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14F2N2O5/c1-6(17)15-3-2-11(18)12(19)7-4-9(14)10(16(20)21)5-8(7)13/h4-5,11-12,18-19H,2-3H2,1H3,(H,15,17)
InChIKeyVHMZQALDAYBJGV-UHFFFAOYSA-N
MW304.25 g/mol
LogP0.79
Rot. Bonds6

About N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide

N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide (PubChem CID 171883741) has the molecular formula C12H14F2N2O5 and a molecular weight of 304.25 g/mol. Its IUPAC name is N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide
PubChem CID171883741
Molecular FormulaC12H14F2N2O5
Molecular Weight304.25 g/mol
Exact Mass304.09
IUPAC NameN-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14F2N2O5/c1-6(17)15-3-2-11(18)12(19)7-4-9(14)10(16(20)21)5-8(7)13/h4-5,11-12,18-19H,2-3H2,1H3,(H,15,17)
InChIKeyVHMZQALDAYBJGV-UHFFFAOYSA-N
XLogP0.79
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 50.79
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

1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890904
S-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822626
4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171883626
N-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883433
N-[3-(2-fluoro-4-methyl-5-nitrophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830726
N-[4-(2,5-difluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882620
methyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864746
N-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882960
N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883486
N-[2,3-dihydroxy-3-(2,4,5-trifluorophenyl)propyl]acetamide
CID 170829875
1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890662
2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid
CID 171883966

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide (CID 171883741) is N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide?
The InChIKey is VHMZQALDAYBJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O5/c1-6(17)15-3-2-11(18)12(19)7-4-9(14)10(16(20)21)5-8(7)13/h4-5,11-12,18-19H,2-3H2,1H3,(H,15,17).
What are the key properties of N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide?
N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide has a molecular weight of 304.25 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171883741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).