4-(4-fluoro-N-imidazol-1-ylanilino)benzonitrile

C16H11FN4 — CID 22718705

IUPAC4-(4-fluoro-N-imidazol-1-ylanilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccc(F)cc2)n2ccnc2)cc1
InChIInChI=1S/C16H11FN4/c17-14-3-7-16(8-4-14)21(20-10-9-19-12-20)15-5-1-13(11-18)2-6-15/h1-10,12H
InChIKeyOBTHOFXWDNGWIU-UHFFFAOYSA-N
MW278.29 g/mol
LogP3.50
Rot. Bonds3

About 4-(4-fluoro-N-imidazol-1-ylanilino)benzonitrile

4-(4-fluoro-N-imidazol-1-ylanilino)benzonitrile (PubChem CID 22718705) has the molecular formula C16H11FN4 and a molecular weight of 278.29 g/mol. Its IUPAC name is 4-(4-fluoro-N-imidazol-1-ylanilino)benzonitrile.

Molecular Properties

Compound Name4-(4-fluoro-N-imidazol-1-ylanilino)benzonitrile
PubChem CID22718705
Molecular FormulaC16H11FN4
Molecular Weight278.29 g/mol
Exact Mass278.10
IUPAC Name4-(4-fluoro-N-imidazol-1-ylanilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccc(F)cc2)n2ccnc2)cc1
InChIInChI=1S/C16H11FN4/c17-14-3-7-16(8-4-14)21(20-10-9-19-12-20)15-5-1-13(11-18)2-6-15/h1-10,12H
InChIKeyOBTHOFXWDNGWIU-UHFFFAOYSA-N
XLogP3.50
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-N-imidazol-1-ylanilino)benzonitrile?
The IUPAC name of 4-(4-fluoro-N-imidazol-1-ylanilino)benzonitrile (CID 22718705) is 4-(4-fluoro-N-imidazol-1-ylanilino)benzonitrile.
What is the SMILES notation for 4-(4-fluoro-N-imidazol-1-ylanilino)benzonitrile?
The canonical SMILES for 4-(4-fluoro-N-imidazol-1-ylanilino)benzonitrile is N#Cc1ccc(N(c2ccc(F)cc2)n2ccnc2)cc1.
What is the InChIKey of 4-(4-fluoro-N-imidazol-1-ylanilino)benzonitrile?
The InChIKey is OBTHOFXWDNGWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4/c17-14-3-7-16(8-4-14)21(20-10-9-19-12-20)15-5-1-13(11-18)2-6-15/h1-10,12H.
What are the key properties of 4-(4-fluoro-N-imidazol-1-ylanilino)benzonitrile?
4-(4-fluoro-N-imidazol-1-ylanilino)benzonitrile has a molecular weight of 278.29 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-N-imidazol-1-ylanilino)benzonitrile is sourced from PubChem (CID 22718705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).