4-fluoro-2-[[4-(propylaminomethyl)piperidin-1-yl]methyl]benzonitrile

C17H24FN3 — CID 107909140

IUPAC4-fluoro-2-[[4-(propylaminomethyl)piperidin-1-yl]methyl]benzonitrile
SMILESCCCNCC1CCN(Cc2cc(F)ccc2C#N)CC1
InChIInChI=1S/C17H24FN3/c1-2-7-20-12-14-5-8-21(9-6-14)13-16-10-17(18)4-3-15(16)11-19/h3-4,10,14,20H,2,5-9,12-13H2,1H3
InChIKeyYPBRENUIOCLKFG-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.91
Rot. Bonds6

About 4-fluoro-2-[[4-(propylaminomethyl)piperidin-1-yl]methyl]benzonitrile

4-fluoro-2-[[4-(propylaminomethyl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 107909140) has the molecular formula C17H24FN3 and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-fluoro-2-[[4-(propylaminomethyl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[4-(propylaminomethyl)piperidin-1-yl]methyl]benzonitrile
PubChem CID107909140
Molecular FormulaC17H24FN3
Molecular Weight289.40 g/mol
Exact Mass289.20
IUPAC Name4-fluoro-2-[[4-(propylaminomethyl)piperidin-1-yl]methyl]benzonitrile
SMILESCCCNCC1CCN(Cc2cc(F)ccc2C#N)CC1
InChIInChI=1S/C17H24FN3/c1-2-7-20-12-14-5-8-21(9-6-14)13-16-10-17(18)4-3-15(16)11-19/h3-4,10,14,20H,2,5-9,12-13H2,1H3
InChIKeyYPBRENUIOCLKFG-UHFFFAOYSA-N
XLogP2.91
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(2,5-difluorophenyl)methyl]pyrrolidin-3-yl]methyl]propan-1-amine
CID 55235310
N-[[1-[(2-bromo-5-fluorophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 80552381
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 62593443
4-fluoro-2-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile
CID 107903932
2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760705
2-[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 64763359
N-[[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 62592212
ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 103760545
2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile
CID 107902863
4-fluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzonitrile
CID 80702243
2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107902824
2-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 135144481

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[4-(propylaminomethyl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[4-(propylaminomethyl)piperidin-1-yl]methyl]benzonitrile (CID 107909140) is 4-fluoro-2-[[4-(propylaminomethyl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[4-(propylaminomethyl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[4-(propylaminomethyl)piperidin-1-yl]methyl]benzonitrile is CCCNCC1CCN(Cc2cc(F)ccc2C#N)CC1.
What is the InChIKey of 4-fluoro-2-[[4-(propylaminomethyl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is YPBRENUIOCLKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3/c1-2-7-20-12-14-5-8-21(9-6-14)13-16-10-17(18)4-3-15(16)11-19/h3-4,10,14,20H,2,5-9,12-13H2,1H3.
What are the key properties of 4-fluoro-2-[[4-(propylaminomethyl)piperidin-1-yl]methyl]benzonitrile?
4-fluoro-2-[[4-(propylaminomethyl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 289.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[4-(propylaminomethyl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 107909140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).