2-[(1R)-3-azido-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile

C17H13F3N4O — CID 86759692

IUPAC2-[(1R)-3-azido-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1O[C@H](CCN=[N+]=[N-])c1ccccc1
InChIInChI=1S/C17H13F3N4O/c18-17(19,20)14-7-6-13(11-21)16(10-14)25-15(8-9-23-24-22)12-4-2-1-3-5-12/h1-7,10,15H,8-9H2/t15-/m1/s1
InChIKeyZNQNRUASDRQILG-OAHLLOKOSA-N
MW346.31 g/mol
LogP5.40
Rot. Bonds6

About 2-[(1R)-3-azido-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile

2-[(1R)-3-azido-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile (PubChem CID 86759692) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is 2-[(1R)-3-azido-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(1R)-3-azido-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile
PubChem CID86759692
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name2-[(1R)-3-azido-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1O[C@H](CCN=[N+]=[N-])c1ccccc1
InChIInChI=1S/C17H13F3N4O/c18-17(19,20)14-7-6-13(11-21)16(10-14)25-15(8-9-23-24-22)12-4-2-1-3-5-12/h1-7,10,15H,8-9H2/t15-/m1/s1
InChIKeyZNQNRUASDRQILG-OAHLLOKOSA-N
XLogP5.40
TPSA81.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.31
LogP ≤ 55.40
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 2-[(1R)-3-azido-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(1R)-3-azido-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile (CID 86759692) is 2-[(1R)-3-azido-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(1R)-3-azido-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(1R)-3-azido-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)cc1O[C@H](CCN=[N+]=[N-])c1ccccc1.
What is the InChIKey of 2-[(1R)-3-azido-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile?
The InChIKey is ZNQNRUASDRQILG-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H13F3N4O/c18-17(19,20)14-7-6-13(11-21)16(10-14)25-15(8-9-23-24-22)12-4-2-1-3-5-12/h1-7,10,15H,8-9H2/t15-/m1/s1.
What are the key properties of 2-[(1R)-3-azido-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile?
2-[(1R)-3-azido-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile has a molecular weight of 346.31 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3-azido-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 86759692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).