3,5-difluoro-4-[[3-(1H-imidazol-2-yl)propylamino]methyl]benzonitrile

C14H14F2N4 — CID 107038999

IUPAC3,5-difluoro-4-[[3-(1H-imidazol-2-yl)propylamino]methyl]benzonitrile
SMILESN#Cc1cc(F)c(CNCCCc2ncc[nH]2)c(F)c1
InChIInChI=1S/C14H14F2N4/c15-12-6-10(8-17)7-13(16)11(12)9-18-3-1-2-14-19-4-5-20-14/h4-7,18H,1-3,9H2,(H,19,20)
InChIKeyVGUCODXXWOQKPM-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.28
Rot. Bonds6

About 3,5-difluoro-4-[[3-(1H-imidazol-2-yl)propylamino]methyl]benzonitrile

3,5-difluoro-4-[[3-(1H-imidazol-2-yl)propylamino]methyl]benzonitrile (PubChem CID 107038999) has the molecular formula C14H14F2N4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3,5-difluoro-4-[[3-(1H-imidazol-2-yl)propylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[3-(1H-imidazol-2-yl)propylamino]methyl]benzonitrile
PubChem CID107038999
Molecular FormulaC14H14F2N4
Molecular Weight276.29 g/mol
Exact Mass276.12
IUPAC Name3,5-difluoro-4-[[3-(1H-imidazol-2-yl)propylamino]methyl]benzonitrile
SMILESN#Cc1cc(F)c(CNCCCc2ncc[nH]2)c(F)c1
InChIInChI=1S/C14H14F2N4/c15-12-6-10(8-17)7-13(16)11(12)9-18-3-1-2-14-19-4-5-20-14/h4-7,18H,1-3,9H2,(H,19,20)
InChIKeyVGUCODXXWOQKPM-UHFFFAOYSA-N
XLogP2.28
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 107038100
3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile
CID 107038759
N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide
CID 107165844
3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile
CID 107037434
3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107037514
4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile
CID 107037851
3-(1H-imidazol-2-yl)-N-(1H-indol-5-ylmethyl)propan-1-amine
CID 102912104
3,5-difluoro-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
CID 107037691
4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166144
2-bromo-3-fluoro-4-[3-(1H-imidazol-2-yl)propylamino]benzonitrile
CID 107537410
4-[(2-bromoprop-2-enylamino)methyl]-3,5-difluorobenzonitrile
CID 107038923
3,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzonitrile
CID 107038646

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[3-(1H-imidazol-2-yl)propylamino]methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[3-(1H-imidazol-2-yl)propylamino]methyl]benzonitrile (CID 107038999) is 3,5-difluoro-4-[[3-(1H-imidazol-2-yl)propylamino]methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[3-(1H-imidazol-2-yl)propylamino]methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[3-(1H-imidazol-2-yl)propylamino]methyl]benzonitrile is N#Cc1cc(F)c(CNCCCc2ncc[nH]2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[[3-(1H-imidazol-2-yl)propylamino]methyl]benzonitrile?
The InChIKey is VGUCODXXWOQKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4/c15-12-6-10(8-17)7-13(16)11(12)9-18-3-1-2-14-19-4-5-20-14/h4-7,18H,1-3,9H2,(H,19,20).
What are the key properties of 3,5-difluoro-4-[[3-(1H-imidazol-2-yl)propylamino]methyl]benzonitrile?
3,5-difluoro-4-[[3-(1H-imidazol-2-yl)propylamino]methyl]benzonitrile has a molecular weight of 276.29 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[3-(1H-imidazol-2-yl)propylamino]methyl]benzonitrile is sourced from PubChem (CID 107038999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).