1-(4-aminophenyl)ethanone;4-azido-2,3,5,6-tetrafluorobenzoic acid

C15H10F4N4O3 — CID 139196662

IUPAC1-(4-aminophenyl)ethanone;4-azido-2,3,5,6-tetrafluorobenzoic acid
SMILESCC(=O)c1ccc(N)cc1.[N-]=[N+]=Nc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C8H9NO.C7HF4N3O2/c1-6(10)7-2-4-8(9)5-3-7;8-2-1(7(15)16)3(9)5(11)6(4(2)10)13-14-12/h2-5H,9H2,1H3;(H,15,16)
InChIKeyQJJBRSNPLWIQCD-UHFFFAOYSA-N
MW370.26 g/mol
LogP4.35
Rot. Bonds3

About 1-(4-aminophenyl)ethanone;4-azido-2,3,5,6-tetrafluorobenzoic acid

1-(4-aminophenyl)ethanone;4-azido-2,3,5,6-tetrafluorobenzoic acid (PubChem CID 139196662) has the molecular formula C15H10F4N4O3 and a molecular weight of 370.26 g/mol. Its IUPAC name is 1-(4-aminophenyl)ethanone;4-azido-2,3,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name1-(4-aminophenyl)ethanone;4-azido-2,3,5,6-tetrafluorobenzoic acid
PubChem CID139196662
Molecular FormulaC15H10F4N4O3
Molecular Weight370.26 g/mol
Exact Mass370.07
IUPAC Name1-(4-aminophenyl)ethanone;4-azido-2,3,5,6-tetrafluorobenzoic acid
SMILESCC(=O)c1ccc(N)cc1.[N-]=[N+]=Nc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C8H9NO.C7HF4N3O2/c1-6(10)7-2-4-8(9)5-3-7;8-2-1(7(15)16)3(9)5(11)6(4(2)10)13-14-12/h2-5H,9H2,1H3;(H,15,16)
InChIKeyQJJBRSNPLWIQCD-UHFFFAOYSA-N
XLogP4.35
TPSA129.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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'}

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Related Compounds

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
1-(4-azidophenyl)-2-phenylethane-1,2-dione;1-phenylethanone
CID 89499579
2-amino-1-(4-azido-2,3,5,6-tetrafluorophenyl)propan-1-one
CID 175094225
4-azido-2,3,5-trifluoro-6-nitrobenzoic acid
CID 14642576
1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-bromoethanone
CID 14642570
2-azido-6-chloro-3-fluorobenzoic acid
CID 169325799
1-(4-azido-3,5-dichlorophenyl)ethanone
CID 54201819
3-amino-2-azidobenzoic acid
CID 151073041
[4-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxycyclohexyl] 4-azido-2,3,5,6-tetrafluorobenzoate
CID 121370141
1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone
CID 11470363
[2,2-bis[(4-azido-2,3,5,6-tetrafluorobenzoyl)oxymethyl]-3-methoxypropyl] 4-azido-2,3,5,6-tetrafluorobenzoate
CID 170651353
4-(4-acetylphenyl)-2-amino-6-fluorobenzoic acid
CID 165451215

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)ethanone;4-azido-2,3,5,6-tetrafluorobenzoic acid?
The IUPAC name of 1-(4-aminophenyl)ethanone;4-azido-2,3,5,6-tetrafluorobenzoic acid (CID 139196662) is 1-(4-aminophenyl)ethanone;4-azido-2,3,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 1-(4-aminophenyl)ethanone;4-azido-2,3,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 1-(4-aminophenyl)ethanone;4-azido-2,3,5,6-tetrafluorobenzoic acid is CC(=O)c1ccc(N)cc1.[N-]=[N+]=Nc1c(F)c(F)c(C(=O)O)c(F)c1F.
What is the InChIKey of 1-(4-aminophenyl)ethanone;4-azido-2,3,5,6-tetrafluorobenzoic acid?
The InChIKey is QJJBRSNPLWIQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO.C7HF4N3O2/c1-6(10)7-2-4-8(9)5-3-7;8-2-1(7(15)16)3(9)5(11)6(4(2)10)13-14-12/h2-5H,9H2,1H3;(H,15,16).
What are the key properties of 1-(4-aminophenyl)ethanone;4-azido-2,3,5,6-tetrafluorobenzoic acid?
1-(4-aminophenyl)ethanone;4-azido-2,3,5,6-tetrafluorobenzoic acid has a molecular weight of 370.26 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)ethanone;4-azido-2,3,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 139196662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).