2-amino-1-(4-azido-2,3,5,6-tetrafluorophenyl)propan-1-one

C9H6F4N4O — CID 175094225

IUPAC2-amino-1-(4-azido-2,3,5,6-tetrafluorophenyl)propan-1-one
SMILESCC(N)C(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C9H6F4N4O/c1-2(14)9(18)3-4(10)6(12)8(16-17-15)7(13)5(3)11/h2H,14H2,1H3
InChIKeyCBRAUKODGKMISW-UHFFFAOYSA-N
MW262.17 g/mol
LogP2.71
Rot. Bonds3

About 2-amino-1-(4-azido-2,3,5,6-tetrafluorophenyl)propan-1-one

2-amino-1-(4-azido-2,3,5,6-tetrafluorophenyl)propan-1-one (PubChem CID 175094225) has the molecular formula C9H6F4N4O and a molecular weight of 262.17 g/mol. Its IUPAC name is 2-amino-1-(4-azido-2,3,5,6-tetrafluorophenyl)propan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-azido-2,3,5,6-tetrafluorophenyl)propan-1-one
PubChem CID175094225
Molecular FormulaC9H6F4N4O
Molecular Weight262.17 g/mol
Exact Mass262.05
IUPAC Name2-amino-1-(4-azido-2,3,5,6-tetrafluorophenyl)propan-1-one
SMILESCC(N)C(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C9H6F4N4O/c1-2(14)9(18)3-4(10)6(12)8(16-17-15)7(13)5(3)11/h2H,14H2,1H3
InChIKeyCBRAUKODGKMISW-UHFFFAOYSA-N
XLogP2.71
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(4-Azido-2,3,5,6-tetrafluorophenyl)ethan-1-one
CID 9497652
1-(4-Amino-2,3,5,6-tetrafluorophenyl)ethanone
CID 29924955
N-propyl 4-azido-2,3,5,6-tetrafluorobenzamide
CID 85470613
4-azido-N-ethyl-2,3,5,6-tetrafluorobenzamide
CID 89878182
1-(4-Azido-2,3,5-trifluorophenyl)-2-fluoroethanone
CID 90723321
Benzamide,3-dimethyl-1-triazenyl)-2,3,5,6-tetrafluoro-
CID 320759
4-azido-2,3,5,6-tetrafluoro-N-methylbenzamide
CID 15545335
1-(4-Amino-2,3,5-trifluorophenyl)ethan-1-one
CID 53402796
1-(4-Azido-3,5-difluorophenyl)ethanone
CID 54063156
1-(4-Amino-2,3,5,6-tetrafluorophenyl)-2-iminoethanone
CID 57027229
1-(4-Amino-2,3,5,6-tetrafluorophenyl)-2,2-dimethylpropan-1-one
CID 58554636
1-(4-Amino-2,3,5,6-tetrafluorophenyl)propan-1-one
CID 88554248

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-azido-2,3,5,6-tetrafluorophenyl)propan-1-one?
The IUPAC name of 2-amino-1-(4-azido-2,3,5,6-tetrafluorophenyl)propan-1-one (CID 175094225) is 2-amino-1-(4-azido-2,3,5,6-tetrafluorophenyl)propan-1-one.
What is the SMILES notation for 2-amino-1-(4-azido-2,3,5,6-tetrafluorophenyl)propan-1-one?
The canonical SMILES for 2-amino-1-(4-azido-2,3,5,6-tetrafluorophenyl)propan-1-one is CC(N)C(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F.
What is the InChIKey of 2-amino-1-(4-azido-2,3,5,6-tetrafluorophenyl)propan-1-one?
The InChIKey is CBRAUKODGKMISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4N4O/c1-2(14)9(18)3-4(10)6(12)8(16-17-15)7(13)5(3)11/h2H,14H2,1H3.
What are the key properties of 2-amino-1-(4-azido-2,3,5,6-tetrafluorophenyl)propan-1-one?
2-amino-1-(4-azido-2,3,5,6-tetrafluorophenyl)propan-1-one has a molecular weight of 262.17 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-azido-2,3,5,6-tetrafluorophenyl)propan-1-one is sourced from PubChem (CID 175094225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).