4-[(1S,2S,3R)-2-azido-1,3-difluoro-3-(oxan-4-yl)propyl]benzonitrile

C15H16F2N4O — CID 166062874

IUPAC4-[(1S,2S,3R)-2-azido-1,3-difluoro-3-(oxan-4-yl)propyl]benzonitrile
SMILESN#Cc1ccc([C@H](F)[C@@H](N=[N+]=[N-])[C@H](F)C2CCOCC2)cc1
InChIInChI=1S/C15H16F2N4O/c16-13(11-3-1-10(9-18)2-4-11)15(20-21-19)14(17)12-5-7-22-8-6-12/h1-4,12-15H,5-8H2/t13-,14+,15+/m0/s1
InChIKeyWBEXJRIZEXYZDT-RRFJBIMHSA-N
MW306.32 g/mol
LogP4.01
Rot. Bonds5

About 4-[(1S,2S,3R)-2-azido-1,3-difluoro-3-(oxan-4-yl)propyl]benzonitrile

4-[(1S,2S,3R)-2-azido-1,3-difluoro-3-(oxan-4-yl)propyl]benzonitrile (PubChem CID 166062874) has the molecular formula C15H16F2N4O and a molecular weight of 306.32 g/mol. Its IUPAC name is 4-[(1S,2S,3R)-2-azido-1,3-difluoro-3-(oxan-4-yl)propyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S,2S,3R)-2-azido-1,3-difluoro-3-(oxan-4-yl)propyl]benzonitrile
PubChem CID166062874
Molecular FormulaC15H16F2N4O
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name4-[(1S,2S,3R)-2-azido-1,3-difluoro-3-(oxan-4-yl)propyl]benzonitrile
SMILESN#Cc1ccc([C@H](F)[C@@H](N=[N+]=[N-])[C@H](F)C2CCOCC2)cc1
InChIInChI=1S/C15H16F2N4O/c16-13(11-3-1-10(9-18)2-4-11)15(20-21-19)14(17)12-5-7-22-8-6-12/h1-4,12-15H,5-8H2/t13-,14+,15+/m0/s1
InChIKeyWBEXJRIZEXYZDT-RRFJBIMHSA-N
XLogP4.01
TPSA81.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 54.01
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,3R)-2-azido-1,3-difluoro-3-(oxan-4-yl)propyl]benzonitrile?
The IUPAC name of 4-[(1S,2S,3R)-2-azido-1,3-difluoro-3-(oxan-4-yl)propyl]benzonitrile (CID 166062874) is 4-[(1S,2S,3R)-2-azido-1,3-difluoro-3-(oxan-4-yl)propyl]benzonitrile.
What is the SMILES notation for 4-[(1S,2S,3R)-2-azido-1,3-difluoro-3-(oxan-4-yl)propyl]benzonitrile?
The canonical SMILES for 4-[(1S,2S,3R)-2-azido-1,3-difluoro-3-(oxan-4-yl)propyl]benzonitrile is N#Cc1ccc([C@H](F)[C@@H](N=[N+]=[N-])[C@H](F)C2CCOCC2)cc1.
What is the InChIKey of 4-[(1S,2S,3R)-2-azido-1,3-difluoro-3-(oxan-4-yl)propyl]benzonitrile?
The InChIKey is WBEXJRIZEXYZDT-RRFJBIMHSA-N. The full InChI is InChI=1S/C15H16F2N4O/c16-13(11-3-1-10(9-18)2-4-11)15(20-21-19)14(17)12-5-7-22-8-6-12/h1-4,12-15H,5-8H2/t13-,14+,15+/m0/s1.
What are the key properties of 4-[(1S,2S,3R)-2-azido-1,3-difluoro-3-(oxan-4-yl)propyl]benzonitrile?
4-[(1S,2S,3R)-2-azido-1,3-difluoro-3-(oxan-4-yl)propyl]benzonitrile has a molecular weight of 306.32 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,3R)-2-azido-1,3-difluoro-3-(oxan-4-yl)propyl]benzonitrile is sourced from PubChem (CID 166062874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).