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

C16H19FN4 — CID 66402493

IUPAC4-fluoro-3-[[2-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCC(C)CNCc1nccn1Cc1cc(C#N)ccc1F
InChIInChI=1S/C16H19FN4/c1-12(2)9-19-10-16-20-5-6-21(16)11-14-7-13(8-18)3-4-15(14)17/h3-7,12,19H,9-11H2,1-2H3
InChIKeyWBOJDOPNEUZKBE-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.69
Rot. Bonds6

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

4-fluoro-3-[[2-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 66402493) has the molecular formula C16H19FN4 and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-fluoro-3-[[2-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[2-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID66402493
Molecular FormulaC16H19FN4
Molecular Weight286.35 g/mol
Exact Mass286.16
IUPAC Name4-fluoro-3-[[2-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCC(C)CNCc1nccn1Cc1cc(C#N)ccc1F
InChIInChI=1S/C16H19FN4/c1-12(2)9-19-10-16-20-5-6-21(16)11-14-7-13(8-18)3-4-15(14)17/h3-7,12,19H,9-11H2,1-2H3
InChIKeyWBOJDOPNEUZKBE-UHFFFAOYSA-N
XLogP2.69
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 62222708
N-[[1-[(2-bromo-4-fluorophenyl)methyl]imidazol-2-yl]methyl]-2-methylpropan-1-amine
CID 66403458
N-[[1-[(2,3-dichlorophenyl)methyl]imidazol-2-yl]methyl]-2-methylpropan-1-amine
CID 107307271
4-cyano-2-fluoro-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]benzenesulfonamide
CID 75451074
4-fluoro-3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66403489
2-methyl-N-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 66401706
N-[[1-[(5-bromo-2-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine
CID 62222710
N-[[1-(1-benzothiophen-3-ylmethyl)imidazol-2-yl]methyl]-2-methylpropan-1-amine
CID 66401918
4-[[2-(ethylaminomethyl)imidazol-1-yl]methyl]benzonitrile
CID 55048804
1-[2-[(2-methylpropylamino)methyl]imidazol-1-yl]propan-2-ol
CID 66402680
4-fluoro-3-[(2-methoxypropylamino)methyl]benzonitrile
CID 102698066
N-[[1-[(5-ethylthiophen-2-yl)methyl]imidazol-2-yl]methyl]-2-methylpropan-1-amine
CID 66402303

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[2-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[2-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile (CID 66402493) is 4-fluoro-3-[[2-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[2-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[2-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile is CC(C)CNCc1nccn1Cc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[[2-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is WBOJDOPNEUZKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4/c1-12(2)9-19-10-16-20-5-6-21(16)11-14-7-13(8-18)3-4-15(14)17/h3-7,12,19H,9-11H2,1-2H3.
What are the key properties of 4-fluoro-3-[[2-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile?
4-fluoro-3-[[2-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 286.35 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[2-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 66402493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).