5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile

C14H15FN4 — CID 63673453

IUPAC5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile
SMILESN#Cc1cc(F)ccc1NCCCCn1ccnc1
InChIInChI=1S/C14H15FN4/c15-13-3-4-14(12(9-13)10-16)18-5-1-2-7-19-8-6-17-11-19/h3-4,6,8-9,11,18H,1-2,5,7H2
InChIKeyGDMJCNJZNBKCDM-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.79
Rot. Bonds6

About 5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile

5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile (PubChem CID 63673453) has the molecular formula C14H15FN4 and a molecular weight of 258.30 g/mol. Its IUPAC name is 5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile
PubChem CID63673453
Molecular FormulaC14H15FN4
Molecular Weight258.30 g/mol
Exact Mass258.13
IUPAC Name5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile
SMILESN#Cc1cc(F)ccc1NCCCCn1ccnc1
InChIInChI=1S/C14H15FN4/c15-13-3-4-14(12(9-13)10-16)18-5-1-2-7-19-8-6-17-11-19/h3-4,6,8-9,11,18H,1-2,5,7H2
InChIKeyGDMJCNJZNBKCDM-UHFFFAOYSA-N
XLogP2.79
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.79
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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Related Compounds

2-(2-imidazol-1-ylethylamino)benzonitrile
CID 60677676
3-bromo-4-(3-imidazol-1-ylpropylamino)benzonitrile
CID 82796853
2-fluoro-5-[(4-imidazol-1-ylbutylamino)methyl]benzonitrile
CID 107880172
2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-5-fluorobenzonitrile
CID 115656896
6-(2-cyano-4-fluoroanilino)hexanoic acid
CID 63663440
7-(2-cyano-4-fluoroanilino)heptanoic acid
CID 63663443
4-(2-cyano-4-fluoroanilino)butanamide
CID 55248881
2-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79874967
4-(3-imidazol-1-ylpropylamino)pyridine-2-carbonitrile
CID 62924993
2-bromo-N-(4-imidazol-1-ylbutyl)-4-(trifluoromethyl)aniline
CID 115511634
1-[2-(2-cyano-4-fluoroanilino)ethyl]imidazole-4-carboxylic acid
CID 107498634
2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile
CID 63673438

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile?
The IUPAC name of 5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile (CID 63673453) is 5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile?
The canonical SMILES for 5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile is N#Cc1cc(F)ccc1NCCCCn1ccnc1.
What is the InChIKey of 5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile?
The InChIKey is GDMJCNJZNBKCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4/c15-13-3-4-14(12(9-13)10-16)18-5-1-2-7-19-8-6-17-11-19/h3-4,6,8-9,11,18H,1-2,5,7H2.
What are the key properties of 5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile?
5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile has a molecular weight of 258.30 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile is sourced from PubChem (CID 63673453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).