acetic acid;1,2,4-trifluoro-5-nitrobenzene

C8H6F3NO4 — CID 174830046

IUPACacetic acid;1,2,4-trifluoro-5-nitrobenzene
SMILESCC(=O)O.O=[N+]([O-])c1cc(F)c(F)cc1F
InChIInChI=1S/C6H2F3NO2.C2H4O2/c7-3-1-5(9)6(10(11)12)2-4(3)8;1-2(3)4/h1-2H;1H3,(H,3,4)
InChIKeyNOANCEMXRZLFKE-UHFFFAOYSA-N
MW237.13 g/mol
LogP2.10
Rot. Bonds1

About acetic acid;1,2,4-trifluoro-5-nitrobenzene

acetic acid;1,2,4-trifluoro-5-nitrobenzene (PubChem CID 174830046) has the molecular formula C8H6F3NO4 and a molecular weight of 237.13 g/mol. Its IUPAC name is acetic acid;1,2,4-trifluoro-5-nitrobenzene.

Molecular Properties

Compound Nameacetic acid;1,2,4-trifluoro-5-nitrobenzene
PubChem CID174830046
Molecular FormulaC8H6F3NO4
Molecular Weight237.13 g/mol
Exact Mass237.02
IUPAC Nameacetic acid;1,2,4-trifluoro-5-nitrobenzene
SMILESCC(=O)O.O=[N+]([O-])c1cc(F)c(F)cc1F
InChIInChI=1S/C6H2F3NO2.C2H4O2/c7-3-1-5(9)6(10(11)12)2-4(3)8;1-2(3)4/h1-2H;1H3,(H,3,4)
InChIKeyNOANCEMXRZLFKE-UHFFFAOYSA-N
XLogP2.10
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.13
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetic acid;1,2,4-trifluoro-5-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-difluoro-2,5-dinitrobenzene
CID 14951568
(2,4-difluoro-5-nitrophenyl) acetate
CID 174766654
2-(2,5-difluoro-4-nitrophenyl)-2-methylpropanoic acid
CID 142721368
1-(2-bromo-5-fluoro-4-nitrophenyl)ethanone
CID 122237244
1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone
CID 18314484
2,4-difluoro-5-nitrobenzenethiol
CID 90220196
N-tert-butyl-2,4-difluoro-5-nitrobenzamide
CID 64592660
4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid
CID 158896033
1-(5-fluoro-2-methoxy-4-nitrophenyl)ethanone
CID 131610488
N-(2-chloro-4-fluoro-5-nitrophenyl)acetamide
CID 18365929
2-(2,5-difluoro-4-nitrophenoxy)acetic acid
CID 63600039
(2,4-difluoro-5-nitrophenyl)methanol
CID 43753541

Frequently Asked Questions

What is the IUPAC name of acetic acid;1,2,4-trifluoro-5-nitrobenzene?
The IUPAC name of acetic acid;1,2,4-trifluoro-5-nitrobenzene (CID 174830046) is acetic acid;1,2,4-trifluoro-5-nitrobenzene.
What is the SMILES notation for acetic acid;1,2,4-trifluoro-5-nitrobenzene?
The canonical SMILES for acetic acid;1,2,4-trifluoro-5-nitrobenzene is CC(=O)O.O=[N+]([O-])c1cc(F)c(F)cc1F.
What is the InChIKey of acetic acid;1,2,4-trifluoro-5-nitrobenzene?
The InChIKey is NOANCEMXRZLFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F3NO2.C2H4O2/c7-3-1-5(9)6(10(11)12)2-4(3)8;1-2(3)4/h1-2H;1H3,(H,3,4).
What are the key properties of acetic acid;1,2,4-trifluoro-5-nitrobenzene?
acetic acid;1,2,4-trifluoro-5-nitrobenzene has a molecular weight of 237.13 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,2,4-trifluoro-5-nitrobenzene is sourced from PubChem (CID 174830046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).