2-[(1R)-3-azido-1-phenylpropoxy]-4-bromo-5-fluorobenzonitrile

C16H12BrFN4O — CID 86759703

IUPAC2-[(1R)-3-azido-1-phenylpropoxy]-4-bromo-5-fluorobenzonitrile
SMILESN#Cc1cc(F)c(Br)cc1O[C@H](CCN=[N+]=[N-])c1ccccc1
InChIInChI=1S/C16H12BrFN4O/c17-13-9-16(12(10-19)8-14(13)18)23-15(6-7-21-22-20)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7H2/t15-/m1/s1
InChIKeyKULXCDFONZJTPS-OAHLLOKOSA-N
MW375.20 g/mol
LogP5.28
Rot. Bonds6

About 2-[(1R)-3-azido-1-phenylpropoxy]-4-bromo-5-fluorobenzonitrile

2-[(1R)-3-azido-1-phenylpropoxy]-4-bromo-5-fluorobenzonitrile (PubChem CID 86759703) has the molecular formula C16H12BrFN4O and a molecular weight of 375.20 g/mol. Its IUPAC name is 2-[(1R)-3-azido-1-phenylpropoxy]-4-bromo-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(1R)-3-azido-1-phenylpropoxy]-4-bromo-5-fluorobenzonitrile
PubChem CID86759703
Molecular FormulaC16H12BrFN4O
Molecular Weight375.20 g/mol
Exact Mass374.02
IUPAC Name2-[(1R)-3-azido-1-phenylpropoxy]-4-bromo-5-fluorobenzonitrile
SMILESN#Cc1cc(F)c(Br)cc1O[C@H](CCN=[N+]=[N-])c1ccccc1
InChIInChI=1S/C16H12BrFN4O/c17-13-9-16(12(10-19)8-14(13)18)23-15(6-7-21-22-20)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7H2/t15-/m1/s1
InChIKeyKULXCDFONZJTPS-OAHLLOKOSA-N
XLogP5.28
TPSA81.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.20
LogP ≤ 55.28
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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Related Compounds

2-[(1R)-3-azido-1-phenylpropoxy]-4-chlorobenzonitrile
CID 90780998
2-[(1R)-3-azido-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile
CID 86759692
4-chloro-2-[3-(cyclopropylamino)-1-phenylpropoxy]-5-fluorobenzonitrile
CID 22489117
4-chloro-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-phenylpropoxy]-5-fluorobenzonitrile
CID 10292891
4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile
CID 54583932
[(3R)-3-(5-bromo-2-cyanophenoxy)-3-phenylpropyl]-methylcarbamic acid
CID 70153210
4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol
CID 171880550
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzonitrile
CID 171879956
1-[(3-azido-1-phenylpropoxy)methyl]-2-methoxybenzene
CID 57033234
2-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile
CID 171879502
2-fluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzonitrile
CID 67613496
4-(3-azido-1,2-dihydroxypropyl)-2-phenylmethoxybenzonitrile
CID 170827065

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3-azido-1-phenylpropoxy]-4-bromo-5-fluorobenzonitrile?
The IUPAC name of 2-[(1R)-3-azido-1-phenylpropoxy]-4-bromo-5-fluorobenzonitrile (CID 86759703) is 2-[(1R)-3-azido-1-phenylpropoxy]-4-bromo-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(1R)-3-azido-1-phenylpropoxy]-4-bromo-5-fluorobenzonitrile?
The canonical SMILES for 2-[(1R)-3-azido-1-phenylpropoxy]-4-bromo-5-fluorobenzonitrile is N#Cc1cc(F)c(Br)cc1O[C@H](CCN=[N+]=[N-])c1ccccc1.
What is the InChIKey of 2-[(1R)-3-azido-1-phenylpropoxy]-4-bromo-5-fluorobenzonitrile?
The InChIKey is KULXCDFONZJTPS-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H12BrFN4O/c17-13-9-16(12(10-19)8-14(13)18)23-15(6-7-21-22-20)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7H2/t15-/m1/s1.
What are the key properties of 2-[(1R)-3-azido-1-phenylpropoxy]-4-bromo-5-fluorobenzonitrile?
2-[(1R)-3-azido-1-phenylpropoxy]-4-bromo-5-fluorobenzonitrile has a molecular weight of 375.20 g/mol, XLogP of 5.28, 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-bromo-5-fluorobenzonitrile is sourced from PubChem (CID 86759703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).