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

C14H15FN4 — CID 61482521

IUPAC3-fluoro-4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile
SMILESCC(Cn1ccnc1)NCc1ccc(C#N)cc1F
InChIInChI=1S/C14H15FN4/c1-11(9-19-5-4-17-10-19)18-8-13-3-2-12(7-16)6-14(13)15/h2-6,10-11,18H,8-9H2,1H3
InChIKeyDIYFYBGKYKIDQZ-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.07
Rot. Bonds5

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

3-fluoro-4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile (PubChem CID 61482521) has the molecular formula C14H15FN4 and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-fluoro-4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile
PubChem CID61482521
Molecular FormulaC14H15FN4
Molecular Weight258.30 g/mol
Exact Mass258.13
IUPAC Name3-fluoro-4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile
SMILESCC(Cn1ccnc1)NCc1ccc(C#N)cc1F
InChIInChI=1S/C14H15FN4/c1-11(9-19-5-4-17-10-19)18-8-13-3-2-12(7-16)6-14(13)15/h2-6,10-11,18H,8-9H2,1H3
InChIKeyDIYFYBGKYKIDQZ-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

2-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 107114493
N-[(2-chloro-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine
CID 54958468
4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzene-1,3-diol
CID 43749681
3-fluoro-4-[(hexan-2-ylamino)methyl]benzonitrile
CID 62199121
4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid
CID 107452763
3-[[3-[[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]methyl]phenoxy]methyl]benzonitrile
CID 94152394
N-[(4-bromo-2-chlorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine
CID 115652117
(2S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine
CID 51683999
3-fluoro-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 81405303
N-[(2,4-difluorophenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine
CID 43749470
(2R)-1-imidazol-1-yl-N-[(2,4,5-trimethoxyphenyl)methyl]propan-2-amine
CID 38061827
N-[[2-(1,1-difluoroethyl)phenyl]methyl]-1-imidazol-1-ylpropan-2-amine
CID 166268986

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile (CID 61482521) is 3-fluoro-4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile is CC(Cn1ccnc1)NCc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile?
The InChIKey is DIYFYBGKYKIDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4/c1-11(9-19-5-4-17-10-19)18-8-13-3-2-12(7-16)6-14(13)15/h2-6,10-11,18H,8-9H2,1H3.
What are the key properties of 3-fluoro-4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile?
3-fluoro-4-[(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 3-fluoro-4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 61482521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).