2-[5-(3-azidoprop-1-enyl)-2-fluorophenyl]acetonitrile

C11H9FN4 — CID 169462095

IUPAC2-[5-(3-azidoprop-1-enyl)-2-fluorophenyl]acetonitrile
SMILESN#CCc1cc(C=CCN=[N+]=[N-])ccc1F
InChIInChI=1S/C11H9FN4/c12-11-4-3-9(2-1-7-15-16-14)8-10(11)5-6-13/h1-4,8H,5,7H2
InChIKeyHCHJCJPBRSMFHR-UHFFFAOYSA-N
MW216.22 g/mol
LogP3.22
Rot. Bonds4

About 2-[5-(3-azidoprop-1-enyl)-2-fluorophenyl]acetonitrile

2-[5-(3-azidoprop-1-enyl)-2-fluorophenyl]acetonitrile (PubChem CID 169462095) has the molecular formula C11H9FN4 and a molecular weight of 216.22 g/mol. Its IUPAC name is 2-[5-(3-azidoprop-1-enyl)-2-fluorophenyl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-azidoprop-1-enyl)-2-fluorophenyl]acetonitrile
PubChem CID169462095
Molecular FormulaC11H9FN4
Molecular Weight216.22 g/mol
Exact Mass216.08
IUPAC Name2-[5-(3-azidoprop-1-enyl)-2-fluorophenyl]acetonitrile
SMILESN#CCc1cc(C=CCN=[N+]=[N-])ccc1F
InChIInChI=1S/C11H9FN4/c12-11-4-3-9(2-1-7-15-16-14)8-10(11)5-6-13/h1-4,8H,5,7H2
InChIKeyHCHJCJPBRSMFHR-UHFFFAOYSA-N
XLogP3.22
TPSA72.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-(3-azidoprop-1-enyl)-2-fluorobenzonitrile
CID 169461754
2-[5-(3-aminoprop-1-enyl)-2-fluorophenyl]acetonitrile
CID 169463893
1-(3-azidoprop-1-enyl)-4-chlorobenzene
CID 141280694
3-[4-(3-azidoprop-1-enyl)-2-fluorophenyl]propanoic acid
CID 169462522
4-(3-azidoprop-1-enyl)-1-chloro-2-(chloromethyl)benzene
CID 169461583
4-(3-azidoprop-1-enyl)benzene-1,2-diamine
CID 169461436
3-(3-azidoprop-1-enyl)-4-fluoroaniline
CID 169461451
4-(3-azidoprop-1-enyl)-1,2-dimethylbenzene
CID 150434648
4-(3-azidoprop-1-enyl)-2-methoxybenzonitrile
CID 169462173
5-(3-azidoprop-1-enyl)-2-fluoropyridine
CID 169461269
4-(3-azidoprop-1-enyl)-2-nitrobenzonitrile
CID 169462311
ethyl 4-[3-(cyanomethyl)-4-fluorophenyl]but-3-enoate
CID 170796517

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-azidoprop-1-enyl)-2-fluorophenyl]acetonitrile?
The IUPAC name of 2-[5-(3-azidoprop-1-enyl)-2-fluorophenyl]acetonitrile (CID 169462095) is 2-[5-(3-azidoprop-1-enyl)-2-fluorophenyl]acetonitrile.
What is the SMILES notation for 2-[5-(3-azidoprop-1-enyl)-2-fluorophenyl]acetonitrile?
The canonical SMILES for 2-[5-(3-azidoprop-1-enyl)-2-fluorophenyl]acetonitrile is N#CCc1cc(C=CCN=[N+]=[N-])ccc1F.
What is the InChIKey of 2-[5-(3-azidoprop-1-enyl)-2-fluorophenyl]acetonitrile?
The InChIKey is HCHJCJPBRSMFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4/c12-11-4-3-9(2-1-7-15-16-14)8-10(11)5-6-13/h1-4,8H,5,7H2.
What are the key properties of 2-[5-(3-azidoprop-1-enyl)-2-fluorophenyl]acetonitrile?
2-[5-(3-azidoprop-1-enyl)-2-fluorophenyl]acetonitrile has a molecular weight of 216.22 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-azidoprop-1-enyl)-2-fluorophenyl]acetonitrile is sourced from PubChem (CID 169462095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).