3-fluoro-4-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile

C15H17FN4 — CID 62222708

IUPAC3-fluoro-4-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCC(C)NCc1nccn1Cc1ccc(C#N)cc1F
InChIInChI=1S/C15H17FN4/c1-11(2)19-9-15-18-5-6-20(15)10-13-4-3-12(8-17)7-14(13)16/h3-7,11,19H,9-10H2,1-2H3
InChIKeySKPHVHVOTKTKPE-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.44
Rot. Bonds5

About 3-fluoro-4-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile

3-fluoro-4-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 62222708) has the molecular formula C15H17FN4 and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-fluoro-4-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID62222708
Molecular FormulaC15H17FN4
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC Name3-fluoro-4-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCC(C)NCc1nccn1Cc1ccc(C#N)cc1F
InChIInChI=1S/C15H17FN4/c1-11(2)19-9-15-18-5-6-20(15)10-13-4-3-12(8-17)7-14(13)16/h3-7,11,19H,9-10H2,1-2H3
InChIKeySKPHVHVOTKTKPE-UHFFFAOYSA-N
XLogP2.44
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[[2-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 66402493
2-fluoro-3-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 107119125
N-[[1-[(5-bromo-2-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine
CID 62222710
4-[[(4-ethyl-3-oxopyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile
CID 63359624
4-cyano-2-fluoro-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]benzenesulfonamide
CID 75451074
3-fluoro-4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 61482521
2-[2-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]phenyl]acetic acid
CID 115463174
3-fluoro-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 81405303
N-[[1-[(3,4-dimethylphenyl)methyl]imidazol-2-yl]methyl]propan-2-amine
CID 62222871
N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 62221262
4-[[4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]-3-fluorobenzonitrile
CID 154747934
3-methyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]benzonitrile
CID 114481345

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile (CID 62222708) is 3-fluoro-4-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile is CC(C)NCc1nccn1Cc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is SKPHVHVOTKTKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4/c1-11(2)19-9-15-18-5-6-20(15)10-13-4-3-12(8-17)7-14(13)16/h3-7,11,19H,9-10H2,1-2H3.
What are the key properties of 3-fluoro-4-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile?
3-fluoro-4-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 272.33 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 62222708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).