2-fluoro-5-[(4-imidazol-1-ylbutylamino)methyl]benzonitrile

C15H17FN4 — CID 107880172

IUPAC2-fluoro-5-[(4-imidazol-1-ylbutylamino)methyl]benzonitrile
SMILESN#Cc1cc(CNCCCCn2ccnc2)ccc1F
InChIInChI=1S/C15H17FN4/c16-15-4-3-13(9-14(15)10-17)11-18-5-1-2-7-20-8-6-19-12-20/h3-4,6,8-9,12,18H,1-2,5,7,11H2
InChIKeyDLVKQUDMQBJFGC-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.46
Rot. Bonds7

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

2-fluoro-5-[(4-imidazol-1-ylbutylamino)methyl]benzonitrile (PubChem CID 107880172) has the molecular formula C15H17FN4 and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-fluoro-5-[(4-imidazol-1-ylbutylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(4-imidazol-1-ylbutylamino)methyl]benzonitrile
PubChem CID107880172
Molecular FormulaC15H17FN4
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC Name2-fluoro-5-[(4-imidazol-1-ylbutylamino)methyl]benzonitrile
SMILESN#Cc1cc(CNCCCCn2ccnc2)ccc1F
InChIInChI=1S/C15H17FN4/c16-15-4-3-13(9-14(15)10-17)11-18-5-1-2-7-20-8-6-19-12-20/h3-4,6,8-9,12,18H,1-2,5,7,11H2
InChIKeyDLVKQUDMQBJFGC-UHFFFAOYSA-N
XLogP2.46
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.46
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-fluoro-5-[(2-imidazol-1-ylethylamino)methyl]benzonitrile
CID 114012111
N-[(4-fluoro-3-methylphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 62122292
N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride
CID 19429491
N-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61070174
N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61069624
N-[(4-bromo-3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 81003217
4-imidazol-1-yl-N-(naphthalen-2-ylmethyl)butan-1-amine
CID 61071099
N-[(4-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155304
2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile
CID 114158527
5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile
CID 63673453
3-imidazol-1-yl-N-(quinolin-6-ylmethyl)propan-1-amine
CID 60657424
2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 114012155

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-imidazol-1-ylbutylamino)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(4-imidazol-1-ylbutylamino)methyl]benzonitrile (CID 107880172) is 2-fluoro-5-[(4-imidazol-1-ylbutylamino)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(4-imidazol-1-ylbutylamino)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(4-imidazol-1-ylbutylamino)methyl]benzonitrile is N#Cc1cc(CNCCCCn2ccnc2)ccc1F.
What is the InChIKey of 2-fluoro-5-[(4-imidazol-1-ylbutylamino)methyl]benzonitrile?
The InChIKey is DLVKQUDMQBJFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4/c16-15-4-3-13(9-14(15)10-17)11-18-5-1-2-7-20-8-6-19-12-20/h3-4,6,8-9,12,18H,1-2,5,7,11H2.
What are the key properties of 2-fluoro-5-[(4-imidazol-1-ylbutylamino)methyl]benzonitrile?
2-fluoro-5-[(4-imidazol-1-ylbutylamino)methyl]benzonitrile has a molecular weight of 272.33 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-imidazol-1-ylbutylamino)methyl]benzonitrile is sourced from PubChem (CID 107880172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).