4-azido-N-[3-(dimethylamino)propyl]-2,3,5,6-tetrafluorobenzamide

C12H13F4N5O — CID 101443600

IUPAC4-azido-N-[3-(dimethylamino)propyl]-2,3,5,6-tetrafluorobenzamide
SMILESCN(C)CCCNC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C12H13F4N5O/c1-21(2)5-3-4-18-12(22)6-7(13)9(15)11(19-20-17)10(16)8(6)14/h3-5H2,1-2H3,(H,18,22)
InChIKeyXOVFNJAYOSQUIS-UHFFFAOYSA-N
MW319.26 g/mol
LogP2.87
Rot. Bonds6

About 4-azido-N-[3-(dimethylamino)propyl]-2,3,5,6-tetrafluorobenzamide

4-azido-N-[3-(dimethylamino)propyl]-2,3,5,6-tetrafluorobenzamide (PubChem CID 101443600) has the molecular formula C12H13F4N5O and a molecular weight of 319.26 g/mol. Its IUPAC name is 4-azido-N-[3-(dimethylamino)propyl]-2,3,5,6-tetrafluorobenzamide.

Molecular Properties

Compound Name4-azido-N-[3-(dimethylamino)propyl]-2,3,5,6-tetrafluorobenzamide
PubChem CID101443600
Molecular FormulaC12H13F4N5O
Molecular Weight319.26 g/mol
Exact Mass319.11
IUPAC Name4-azido-N-[3-(dimethylamino)propyl]-2,3,5,6-tetrafluorobenzamide
SMILESCN(C)CCCNC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C12H13F4N5O/c1-21(2)5-3-4-18-12(22)6-7(13)9(15)11(19-20-17)10(16)8(6)14/h3-5H2,1-2H3,(H,18,22)
InChIKeyXOVFNJAYOSQUIS-UHFFFAOYSA-N
XLogP2.87
TPSA81.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of 4-azido-N-[3-(dimethylamino)propyl]-2,3,5,6-tetrafluorobenzamide?
The IUPAC name of 4-azido-N-[3-(dimethylamino)propyl]-2,3,5,6-tetrafluorobenzamide (CID 101443600) is 4-azido-N-[3-(dimethylamino)propyl]-2,3,5,6-tetrafluorobenzamide.
What is the SMILES notation for 4-azido-N-[3-(dimethylamino)propyl]-2,3,5,6-tetrafluorobenzamide?
The canonical SMILES for 4-azido-N-[3-(dimethylamino)propyl]-2,3,5,6-tetrafluorobenzamide is CN(C)CCCNC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F.
What is the InChIKey of 4-azido-N-[3-(dimethylamino)propyl]-2,3,5,6-tetrafluorobenzamide?
The InChIKey is XOVFNJAYOSQUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4N5O/c1-21(2)5-3-4-18-12(22)6-7(13)9(15)11(19-20-17)10(16)8(6)14/h3-5H2,1-2H3,(H,18,22).
What are the key properties of 4-azido-N-[3-(dimethylamino)propyl]-2,3,5,6-tetrafluorobenzamide?
4-azido-N-[3-(dimethylamino)propyl]-2,3,5,6-tetrafluorobenzamide has a molecular weight of 319.26 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-N-[3-(dimethylamino)propyl]-2,3,5,6-tetrafluorobenzamide is sourced from PubChem (CID 101443600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).