2-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile

C14H15FN4 — CID 107114493

IUPAC2-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile
SMILESCC(Cn1ccnc1)NCc1cccc(C#N)c1F
InChIInChI=1S/C14H15FN4/c1-11(9-19-6-5-17-10-19)18-8-13-4-2-3-12(7-16)14(13)15/h2-6,10-11,18H,8-9H2,1H3
InChIKeyJESDLXLGTBGVJX-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.07
Rot. Bonds5

About 2-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile

2-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile (PubChem CID 107114493) has the molecular formula C14H15FN4 and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile
PubChem CID107114493
Molecular FormulaC14H15FN4
Molecular Weight258.30 g/mol
Exact Mass258.13
IUPAC Name2-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile
SMILESCC(Cn1ccnc1)NCc1cccc(C#N)c1F
InChIInChI=1S/C14H15FN4/c1-11(9-19-6-5-17-10-19)18-8-13-4-2-3-12(7-16)14(13)15/h2-6,10-11,18H,8-9H2,1H3
InChIKeyJESDLXLGTBGVJX-UHFFFAOYSA-N
XLogP2.07
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 61482521
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
CID 107114325
N-[[2-(1,1-difluoroethyl)phenyl]methyl]-1-imidazol-1-ylpropan-2-amine
CID 166268986
N-[(2-chloro-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine
CID 54958468
2-bromo-3-fluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile
CID 107533388
4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzene-1,3-diol
CID 43749681
4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid
CID 107452763
2-[(2-imidazol-1-ylethylamino)methyl]benzonitrile
CID 60695143
2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile
CID 103913767
2-fluoro-3-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 107119125
2-[3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile
CID 43791920
2-fluoro-3-[[1-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 103912410

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile (CID 107114493) is 2-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile is CC(Cn1ccnc1)NCc1cccc(C#N)c1F.
What is the InChIKey of 2-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile?
The InChIKey is JESDLXLGTBGVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4/c1-11(9-19-6-5-17-10-19)18-8-13-4-2-3-12(7-16)14(13)15/h2-6,10-11,18H,8-9H2,1H3.
What are the key properties of 2-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile?
2-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile has a molecular weight of 258.30 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 107114493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).