2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-methylpropanenitrile

C13H12FN3 — CID 116880579

IUPAC2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ncc(-c2cccc(F)c2)[nH]1
InChIInChI=1S/C13H12FN3/c1-13(2,8-15)12-16-7-11(17-12)9-4-3-5-10(14)6-9/h3-7H,1-2H3,(H,16,17)
InChIKeyJKBXZBFEAVHGLR-UHFFFAOYSA-N
MW229.26 g/mol
LogP3.02
Rot. Bonds2

About 2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-methylpropanenitrile

2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-methylpropanenitrile (PubChem CID 116880579) has the molecular formula C13H12FN3 and a molecular weight of 229.26 g/mol. Its IUPAC name is 2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-methylpropanenitrile
PubChem CID116880579
Molecular FormulaC13H12FN3
Molecular Weight229.26 g/mol
Exact Mass229.10
IUPAC Name2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ncc(-c2cccc(F)c2)[nH]1
InChIInChI=1S/C13H12FN3/c1-13(2,8-15)12-16-7-11(17-12)9-4-3-5-10(14)6-9/h3-7H,1-2H3,(H,16,17)
InChIKeyJKBXZBFEAVHGLR-UHFFFAOYSA-N
XLogP3.02
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]pentan-2-amine
CID 60847502
2-[5-(4-methoxy-3,5-dimethylphenyl)-1H-imidazol-2-yl]-2-methylpropanenitrile
CID 116880587
1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]cyclopropane-1-carbonitrile
CID 116881914
4-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-methylbutan-2-amine
CID 116877271
1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]cyclobutane-1-carbonitrile
CID 116882265
5-(3-bromophenyl)-2-tert-butyl-1H-imidazole
CID 59836686
2-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]-2-methylpropanenitrile
CID 116880575
[5-(3-fluorophenyl)-1H-imidazol-2-yl]methanamine;hydrochloride
CID 157070146
[4-[5-(3-fluorophenyl)-1H-imidazol-2-yl]phenyl]methanamine
CID 116877873
2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-2-methylpropan-1-amine
CID 116876810
2-amino-1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]ethanol
CID 116881716
4-[5-(3-fluorophenyl)-1H-imidazol-2-yl]cyclohexan-1-amine
CID 54928275

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-methylpropanenitrile (CID 116880579) is 2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-methylpropanenitrile is CC(C)(C#N)c1ncc(-c2cccc(F)c2)[nH]1.
What is the InChIKey of 2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-methylpropanenitrile?
The InChIKey is JKBXZBFEAVHGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3/c1-13(2,8-15)12-16-7-11(17-12)9-4-3-5-10(14)6-9/h3-7H,1-2H3,(H,16,17).
What are the key properties of 2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-methylpropanenitrile?
2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-methylpropanenitrile has a molecular weight of 229.26 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 116880579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).