4-azido-2,3,5-trifluoro-6-nitrobenzoic acid

C7HF3N4O4 — CID 14642576

IUPAC4-azido-2,3,5-trifluoro-6-nitrobenzoic acid
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)O)c([N+](=O)[O-])c1F
InChIInChI=1S/C7HF3N4O4/c8-2-1(7(15)16)6(14(17)18)4(10)5(3(2)9)12-13-11/h(H,15,16)
InChIKeyPUOCDALKVZEDIJ-UHFFFAOYSA-N
MW262.10 g/mol
LogP2.65
Rot. Bonds3

About 4-azido-2,3,5-trifluoro-6-nitrobenzoic acid

4-azido-2,3,5-trifluoro-6-nitrobenzoic acid (PubChem CID 14642576) has the molecular formula C7HF3N4O4 and a molecular weight of 262.10 g/mol. Its IUPAC name is 4-azido-2,3,5-trifluoro-6-nitrobenzoic acid.

Molecular Properties

Compound Name4-azido-2,3,5-trifluoro-6-nitrobenzoic acid
PubChem CID14642576
Molecular FormulaC7HF3N4O4
Molecular Weight262.10 g/mol
Exact Mass261.99
IUPAC Name4-azido-2,3,5-trifluoro-6-nitrobenzoic acid
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)O)c([N+](=O)[O-])c1F
InChIInChI=1S/C7HF3N4O4/c8-2-1(7(15)16)6(14(17)18)4(10)5(3(2)9)12-13-11/h(H,15,16)
InChIKeyPUOCDALKVZEDIJ-UHFFFAOYSA-N
XLogP2.65
TPSA129.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.10
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-azido-2,3,5-trifluoro-6-nitrobenzoate
CID 14642573
1-azido-2,3,4,5-tetrafluoro-6-nitrobenzene
CID 151071541
1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-bromoethanone
CID 14642570
2-azido-3-nitrobenzoic acid
CID 136655529
1-(4-aminophenyl)ethanone;4-azido-2,3,5,6-tetrafluorobenzoic acid
CID 139196662
2-amino-1-(4-azido-2,3,5,6-tetrafluorophenyl)propan-1-one
CID 175094225
4-chloro-2,5-difluoro-3-methyl-6-nitrobenzoic acid
CID 139696643
4-azido-2,3,5,6-tetrafluorobenzoic acid;4-(4-hydroxyphenyl)phenol;[4-(4-hydroxyphenyl)phenyl] 4-azido-2,3,5,6-tetrafluorobenzoate
CID 160587439
[4-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxycyclohexyl] 4-azido-2,3,5,6-tetrafluorobenzoate
CID 121370141
2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid
CID 174494809
2-azido-6-chloro-3-fluorobenzoic acid
CID 169325799
(2R)-2-[2-(4-azido-2,3,5,6-tetrafluorobenzoyl)hydrazinyl]-3-sulfanylpropanoic acid
CID 124669092

Frequently Asked Questions

What is the IUPAC name of 4-azido-2,3,5-trifluoro-6-nitrobenzoic acid?
The IUPAC name of 4-azido-2,3,5-trifluoro-6-nitrobenzoic acid (CID 14642576) is 4-azido-2,3,5-trifluoro-6-nitrobenzoic acid.
What is the SMILES notation for 4-azido-2,3,5-trifluoro-6-nitrobenzoic acid?
The canonical SMILES for 4-azido-2,3,5-trifluoro-6-nitrobenzoic acid is [N-]=[N+]=Nc1c(F)c(F)c(C(=O)O)c([N+](=O)[O-])c1F.
What is the InChIKey of 4-azido-2,3,5-trifluoro-6-nitrobenzoic acid?
The InChIKey is PUOCDALKVZEDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HF3N4O4/c8-2-1(7(15)16)6(14(17)18)4(10)5(3(2)9)12-13-11/h(H,15,16).
What are the key properties of 4-azido-2,3,5-trifluoro-6-nitrobenzoic acid?
4-azido-2,3,5-trifluoro-6-nitrobenzoic acid has a molecular weight of 262.10 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-2,3,5-trifluoro-6-nitrobenzoic acid is sourced from PubChem (CID 14642576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).