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

C15H17FN4 — CID 107119125

IUPAC2-fluoro-3-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCC(C)NCc1nccn1Cc1cccc(C#N)c1F
InChIInChI=1S/C15H17FN4/c1-11(2)19-9-14-18-6-7-20(14)10-13-5-3-4-12(8-17)15(13)16/h3-7,11,19H,9-10H2,1-2H3
InChIKeyMQNMMHJEXLXRMY-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.44
Rot. Bonds5

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

2-fluoro-3-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 107119125) has the molecular formula C15H17FN4 and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-fluoro-3-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID107119125
Molecular FormulaC15H17FN4
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC Name2-fluoro-3-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCC(C)NCc1nccn1Cc1cccc(C#N)c1F
InChIInChI=1S/C15H17FN4/c1-11(2)19-9-14-18-6-7-20(14)10-13-5-3-4-12(8-17)15(13)16/h3-7,11,19H,9-10H2,1-2H3
InChIKeyMQNMMHJEXLXRMY-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

2-fluoro-3-[(2-propylimidazol-1-yl)methyl]benzonitrile
CID 113350342
3-fluoro-4-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 62222708
2-[[2-[(tert-butylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 62223246
2-[2-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]phenyl]acetic acid
CID 115463174
N-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine
CID 62221100
2-[[2-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile
CID 62221269
N-[[1-[(5-bromo-2-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine
CID 62222710
2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]benzonitrile
CID 63096527
N-[[1-[(2,3-difluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 62223730
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
CID 107114325
2-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 107114493
N-[[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 102856727

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile (CID 107119125) is 2-fluoro-3-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile is CC(C)NCc1nccn1Cc1cccc(C#N)c1F.
What is the InChIKey of 2-fluoro-3-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is MQNMMHJEXLXRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4/c1-11(2)19-9-14-18-6-7-20(14)10-13-5-3-4-12(8-17)15(13)16/h3-7,11,19H,9-10H2,1-2H3.
What are the key properties of 2-fluoro-3-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile?
2-fluoro-3-[[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 2-fluoro-3-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 107119125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).