N-(3-acetamido-5-fluoro-2,4,6-trinitrophenyl)acetamide

C10H8FN5O8 — CID 12577939

IUPACN-(3-acetamido-5-fluoro-2,4,6-trinitrophenyl)acetamide
SMILESCC(=O)Nc1c([N+](=O)[O-])c(F)c([N+](=O)[O-])c(NC(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H8FN5O8/c1-3(17)12-6-8(14(19)20)5(11)9(15(21)22)7(13-4(2)18)10(6)16(23)24/h1-2H3,(H,12,17)(H,13,18)
InChIKeyQKBRCJDLTIVFEQ-UHFFFAOYSA-N
MW345.20 g/mol
LogP1.47
Rot. Bonds5

About N-(3-acetamido-5-fluoro-2,4,6-trinitrophenyl)acetamide

N-(3-acetamido-5-fluoro-2,4,6-trinitrophenyl)acetamide (PubChem CID 12577939) has the molecular formula C10H8FN5O8 and a molecular weight of 345.20 g/mol. Its IUPAC name is N-(3-acetamido-5-fluoro-2,4,6-trinitrophenyl)acetamide.

Molecular Properties

Compound NameN-(3-acetamido-5-fluoro-2,4,6-trinitrophenyl)acetamide
PubChem CID12577939
Molecular FormulaC10H8FN5O8
Molecular Weight345.20 g/mol
Exact Mass345.04
IUPAC NameN-(3-acetamido-5-fluoro-2,4,6-trinitrophenyl)acetamide
SMILESCC(=O)Nc1c([N+](=O)[O-])c(F)c([N+](=O)[O-])c(NC(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H8FN5O8/c1-3(17)12-6-8(14(19)20)5(11)9(15(21)22)7(13-4(2)18)10(6)16(23)24/h1-2H3,(H,12,17)(H,13,18)
InChIKeyQKBRCJDLTIVFEQ-UHFFFAOYSA-N
XLogP1.47
TPSA187.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-N,3-N-ditert-butyl-5-fluoro-2,4,6-trinitrobenzene-1,3-diamine
CID 15142099
N-(3-acetamido-6-methyl-2,4-dinitrophenyl)acetamide
CID 102249243
N-(3,6-dichloro-2-nitrophenyl)acetamide
CID 70604003
N-(3,4,6-trichloro-2-nitrophenyl)acetamide
CID 4582781
N-(2,3,4,5-tetrafluoro-6-nitrophenyl)carbamoyl chloride
CID 135378900
N-(2,3,4-trifluoro-5-nitrophenyl)acetamide
CID 156686573
N-(4-bromo-2,6-dichloro-3-nitrophenyl)acetamide
CID 12622271
N-[4-fluoro-2-nitro-3-(trifluoromethyl)phenyl]acetamide
CID 10445595
1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene
CID 53429897
3-acetamido-5-amino-4-methyl-2-nitrobenzoic acid
CID 3860825
1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 130953642
N-(3,5-ditert-butyl-4-nitrophenyl)acetamide
CID 56696333

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-5-fluoro-2,4,6-trinitrophenyl)acetamide?
The IUPAC name of N-(3-acetamido-5-fluoro-2,4,6-trinitrophenyl)acetamide (CID 12577939) is N-(3-acetamido-5-fluoro-2,4,6-trinitrophenyl)acetamide.
What is the SMILES notation for N-(3-acetamido-5-fluoro-2,4,6-trinitrophenyl)acetamide?
The canonical SMILES for N-(3-acetamido-5-fluoro-2,4,6-trinitrophenyl)acetamide is CC(=O)Nc1c([N+](=O)[O-])c(F)c([N+](=O)[O-])c(NC(C)=O)c1[N+](=O)[O-].
What is the InChIKey of N-(3-acetamido-5-fluoro-2,4,6-trinitrophenyl)acetamide?
The InChIKey is QKBRCJDLTIVFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN5O8/c1-3(17)12-6-8(14(19)20)5(11)9(15(21)22)7(13-4(2)18)10(6)16(23)24/h1-2H3,(H,12,17)(H,13,18).
What are the key properties of N-(3-acetamido-5-fluoro-2,4,6-trinitrophenyl)acetamide?
N-(3-acetamido-5-fluoro-2,4,6-trinitrophenyl)acetamide has a molecular weight of 345.20 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-5-fluoro-2,4,6-trinitrophenyl)acetamide is sourced from PubChem (CID 12577939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).