3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile

C11H11FN4O2 — CID 171879488

IUPAC3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(C(O)C(O)CCN=[N+]=[N-])c1
InChIInChI=1S/C11H11FN4O2/c12-9-2-1-7(6-13)5-8(9)11(18)10(17)3-4-15-16-14/h1-2,5,10-11,17-18H,3-4H2
InChIKeyIXNOHUYRJAVCPN-UHFFFAOYSA-N
MW250.23 g/mol
LogP1.79
Rot. Bonds5

About 3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile

3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile (PubChem CID 171879488) has the molecular formula C11H11FN4O2 and a molecular weight of 250.23 g/mol. Its IUPAC name is 3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile
PubChem CID171879488
Molecular FormulaC11H11FN4O2
Molecular Weight250.23 g/mol
Exact Mass250.09
IUPAC Name3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(C(O)C(O)CCN=[N+]=[N-])c1
InChIInChI=1S/C11H11FN4O2/c12-9-2-1-7(6-13)5-8(9)11(18)10(17)3-4-15-16-14/h1-2,5,10-11,17-18H,3-4H2
InChIKeyIXNOHUYRJAVCPN-UHFFFAOYSA-N
XLogP1.79
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile
CID 170819899
2-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile
CID 171879502
3-(4-azido-1,2-dihydroxybutyl)-4-hydroxy-5-nitrobenzonitrile
CID 171880630
3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol
CID 170827097
4-azido-1-(5-chloro-2-hydroxyphenyl)butane-1,2-diol
CID 171879065
4-(3-azido-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzonitrile
CID 170826927
N-[3-(5-cyano-2-fluorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830081
4-azido-1-(2,3,5,6-tetrafluorophenyl)butane-1,2-diol
CID 171879720
4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile
CID 171893826
4-azido-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171879350
4-azido-1-(4-ethynylphenyl)butane-1,2-diol
CID 171879017
4-azido-1-(2,6-difluoro-4-hydroxyphenyl)butane-1,2-diol
CID 171879424

Frequently Asked Questions

What is the IUPAC name of 3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile?
The IUPAC name of 3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile (CID 171879488) is 3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile.
What is the SMILES notation for 3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile?
The canonical SMILES for 3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile is N#Cc1ccc(F)c(C(O)C(O)CCN=[N+]=[N-])c1.
What is the InChIKey of 3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile?
The InChIKey is IXNOHUYRJAVCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2/c12-9-2-1-7(6-13)5-8(9)11(18)10(17)3-4-15-16-14/h1-2,5,10-11,17-18H,3-4H2.
What are the key properties of 3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile?
3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile has a molecular weight of 250.23 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile is sourced from PubChem (CID 171879488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).