2-fluoro-6-(3-imidazol-1-ylpropylamino)benzonitrile

C13H13FN4 — CID 2804809

IUPAC2-fluoro-6-(3-imidazol-1-ylpropylamino)benzonitrile
SMILESN#Cc1c(F)cccc1NCCCn1ccnc1
InChIInChI=1S/C13H13FN4/c14-12-3-1-4-13(11(12)9-15)17-5-2-7-18-8-6-16-10-18/h1,3-4,6,8,10,17H,2,5,7H2
InChIKeyZJMLDNRAZWLIIK-UHFFFAOYSA-N
MW244.27 g/mol
LogP2.40
Rot. Bonds5

About 2-fluoro-6-(3-imidazol-1-ylpropylamino)benzonitrile

2-fluoro-6-(3-imidazol-1-ylpropylamino)benzonitrile (PubChem CID 2804809) has the molecular formula C13H13FN4 and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-fluoro-6-(3-imidazol-1-ylpropylamino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(3-imidazol-1-ylpropylamino)benzonitrile
PubChem CID2804809
Molecular FormulaC13H13FN4
Molecular Weight244.27 g/mol
Exact Mass244.11
IUPAC Name2-fluoro-6-(3-imidazol-1-ylpropylamino)benzonitrile
SMILESN#Cc1c(F)cccc1NCCCn1ccnc1
InChIInChI=1S/C13H13FN4/c14-12-3-1-4-13(11(12)9-15)17-5-2-7-18-8-6-16-10-18/h1,3-4,6,8,10,17H,2,5,7H2
InChIKeyZJMLDNRAZWLIIK-UHFFFAOYSA-N
XLogP2.40
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(3-imidazol-1-ylpropylamino)benzonitrile?
The IUPAC name of 2-fluoro-6-(3-imidazol-1-ylpropylamino)benzonitrile (CID 2804809) is 2-fluoro-6-(3-imidazol-1-ylpropylamino)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(3-imidazol-1-ylpropylamino)benzonitrile?
The canonical SMILES for 2-fluoro-6-(3-imidazol-1-ylpropylamino)benzonitrile is N#Cc1c(F)cccc1NCCCn1ccnc1.
What is the InChIKey of 2-fluoro-6-(3-imidazol-1-ylpropylamino)benzonitrile?
The InChIKey is ZJMLDNRAZWLIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4/c14-12-3-1-4-13(11(12)9-15)17-5-2-7-18-8-6-16-10-18/h1,3-4,6,8,10,17H,2,5,7H2.
What are the key properties of 2-fluoro-6-(3-imidazol-1-ylpropylamino)benzonitrile?
2-fluoro-6-(3-imidazol-1-ylpropylamino)benzonitrile has a molecular weight of 244.27 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(3-imidazol-1-ylpropylamino)benzonitrile is sourced from PubChem (CID 2804809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).