3-(3-azido-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile

C11H9F3N4O2 — CID 170826929

IUPAC3-(3-azido-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(O)C(O)CN=[N+]=[N-])cc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)8-2-6(4-15)1-7(3-8)10(20)9(19)5-17-18-16/h1-3,9-10,19-20H,5H2
InChIKeyHPQVRHGJMPATLC-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.28
Rot. Bonds4

About 3-(3-azido-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile

3-(3-azido-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile (PubChem CID 170826929) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is 3-(3-azido-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(3-azido-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
PubChem CID170826929
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Name3-(3-azido-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(O)C(O)CN=[N+]=[N-])cc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)8-2-6(4-15)1-7(3-8)10(20)9(19)5-17-18-16/h1-3,9-10,19-20H,5H2
InChIKeyHPQVRHGJMPATLC-UHFFFAOYSA-N
XLogP2.28
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.28
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-(3-azido-1,2-dihydroxypropyl)-5-chlorobenzonitrile
CID 170826051
3-azido-1-[3-bromo-5-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170827273
3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
CID 171901873
4-(3-azido-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzonitrile
CID 170826927
tert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170833023
3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol
CID 170825846
methyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171864961
3-(4-azidobut-1-enyl)-5-(trifluoromethyl)benzonitrile
CID 170486143
3-azido-1-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170826888
1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170825760
2-azido-1-[3-(trifluoromethyl)phenyl]ethanol
CID 83092965
3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile
CID 177130256

Frequently Asked Questions

What is the IUPAC name of 3-(3-azido-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(3-azido-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile (CID 170826929) is 3-(3-azido-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(3-azido-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(3-azido-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(O)C(O)CN=[N+]=[N-])cc(C(F)(F)F)c1.
What is the InChIKey of 3-(3-azido-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is HPQVRHGJMPATLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c12-11(13,14)8-2-6(4-15)1-7(3-8)10(20)9(19)5-17-18-16/h1-3,9-10,19-20H,5H2.
What are the key properties of 3-(3-azido-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile?
3-(3-azido-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 286.21 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azido-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 170826929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).