3-azido-5-(azidomethyl)-N-[3-(fluoromethyl)cyclobutyl]benzamide

C13H14FN7O — CID 167904923

IUPAC3-azido-5-(azidomethyl)-N-[3-(fluoromethyl)cyclobutyl]benzamide
SMILES[N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)NC2CC(CF)C2)c1
InChIInChI=1S/C13H14FN7O/c14-6-8-2-11(3-8)18-13(22)10-1-9(7-17-20-15)4-12(5-10)19-21-16/h1,4-5,8,11H,2-3,6-7H2,(H,18,22)
InChIKeyURRWMZSHOYBLNQ-UHFFFAOYSA-N
MW303.30 g/mol
LogP3.92
Rot. Bonds6

About 3-azido-5-(azidomethyl)-N-[3-(fluoromethyl)cyclobutyl]benzamide

3-azido-5-(azidomethyl)-N-[3-(fluoromethyl)cyclobutyl]benzamide (PubChem CID 167904923) has the molecular formula C13H14FN7O and a molecular weight of 303.30 g/mol. Its IUPAC name is 3-azido-5-(azidomethyl)-N-[3-(fluoromethyl)cyclobutyl]benzamide.

Molecular Properties

Compound Name3-azido-5-(azidomethyl)-N-[3-(fluoromethyl)cyclobutyl]benzamide
PubChem CID167904923
Molecular FormulaC13H14FN7O
Molecular Weight303.30 g/mol
Exact Mass303.12
IUPAC Name3-azido-5-(azidomethyl)-N-[3-(fluoromethyl)cyclobutyl]benzamide
SMILES[N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)NC2CC(CF)C2)c1
InChIInChI=1S/C13H14FN7O/c14-6-8-2-11(3-8)18-13(22)10-1-9(7-17-20-15)4-12(5-10)19-21-16/h1,4-5,8,11H,2-3,6-7H2,(H,18,22)
InChIKeyURRWMZSHOYBLNQ-UHFFFAOYSA-N
XLogP3.92
TPSA126.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 53.92
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-azido-5-(azidomethyl)-N-[(1R,2R)-4,4-difluoro-2-hydroxycyclopentyl]benzamide
CID 167923361
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CID 167868390
3-azido-5-(azidomethyl)-N-[(1S)-1-pyrazin-2-ylethyl]benzamide
CID 167871877
5-(azidomethyl)benzene-1,3-dicarbonyl chloride
CID 91250095
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CID 167754276
3-azido-5-(azidomethyl)-N-[11-[3-hydroxy-2-(1-hydroxyethyl)-1-methyl-5-oxo-2H-pyrrol-4-yl]-11-oxoundecyl]benzamide
CID 78134011
5-(azidomethyl)-N-(4-hydroxycyclohexyl)furan-2-carboxamide
CID 134162799
2-[3-[(3,5-dichloro-4-fluorobenzoyl)amino]cyclobutyl]acetic acid
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CID 118607922
1-(azidomethyl)-3-chloro-5-(1,2,2-trichloroethenyl)benzene
CID 14407250
3-(azidomethyl)benzamide
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[3-(azidomethyl)-5-methoxycarbonylphenyl]methanesulfinic acid
CID 174605051

Frequently Asked Questions

What is the IUPAC name of 3-azido-5-(azidomethyl)-N-[3-(fluoromethyl)cyclobutyl]benzamide?
The IUPAC name of 3-azido-5-(azidomethyl)-N-[3-(fluoromethyl)cyclobutyl]benzamide (CID 167904923) is 3-azido-5-(azidomethyl)-N-[3-(fluoromethyl)cyclobutyl]benzamide.
What is the SMILES notation for 3-azido-5-(azidomethyl)-N-[3-(fluoromethyl)cyclobutyl]benzamide?
The canonical SMILES for 3-azido-5-(azidomethyl)-N-[3-(fluoromethyl)cyclobutyl]benzamide is [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)NC2CC(CF)C2)c1.
What is the InChIKey of 3-azido-5-(azidomethyl)-N-[3-(fluoromethyl)cyclobutyl]benzamide?
The InChIKey is URRWMZSHOYBLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN7O/c14-6-8-2-11(3-8)18-13(22)10-1-9(7-17-20-15)4-12(5-10)19-21-16/h1,4-5,8,11H,2-3,6-7H2,(H,18,22).
What are the key properties of 3-azido-5-(azidomethyl)-N-[3-(fluoromethyl)cyclobutyl]benzamide?
3-azido-5-(azidomethyl)-N-[3-(fluoromethyl)cyclobutyl]benzamide has a molecular weight of 303.30 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-5-(azidomethyl)-N-[3-(fluoromethyl)cyclobutyl]benzamide is sourced from PubChem (CID 167904923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).