4-fluoro-3-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile

C14H18FN3 — CID 60855431

IUPAC4-fluoro-3-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile
SMILESCN1CCC(CNCc2cc(C#N)ccc2F)C1
InChIInChI=1S/C14H18FN3/c1-18-5-4-12(10-18)8-17-9-13-6-11(7-16)2-3-14(13)15/h2-3,6,12,17H,4-5,8-10H2,1H3
InChIKeyRILJGIGJAHHKEI-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.74
Rot. Bonds4

About 4-fluoro-3-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile

4-fluoro-3-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile (PubChem CID 60855431) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-fluoro-3-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile
PubChem CID60855431
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name4-fluoro-3-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile
SMILESCN1CCC(CNCc2cc(C#N)ccc2F)C1
InChIInChI=1S/C14H18FN3/c1-18-5-4-12(10-18)8-17-9-13-6-11(7-16)2-3-14(13)15/h2-3,6,12,17H,4-5,8-10H2,1H3
InChIKeyRILJGIGJAHHKEI-UHFFFAOYSA-N
XLogP1.74
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile
CID 107903932
4-fluoro-3-[[(2-methylcyclopentyl)methylamino]methyl]benzonitrile
CID 107418224
4-fluoro-3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63248960
4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 61205906
3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile
CID 82798004
4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 60716205
3-fluoro-4-[[(4-hydroxycyclohexyl)methylamino]methyl]benzonitrile
CID 106133058
4-fluoro-3-[(2-morpholin-4-ylethylamino)methyl]benzonitrile
CID 28583075
(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 95968709
N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 115761800
(1S,6S)-N-[(5-cyano-2-fluorophenyl)methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 124742932
3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile
CID 28586852

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile (CID 60855431) is 4-fluoro-3-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile is CN1CCC(CNCc2cc(C#N)ccc2F)C1.
What is the InChIKey of 4-fluoro-3-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile?
The InChIKey is RILJGIGJAHHKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-18-5-4-12(10-18)8-17-9-13-6-11(7-16)2-3-14(13)15/h2-3,6,12,17H,4-5,8-10H2,1H3.
What are the key properties of 4-fluoro-3-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile?
4-fluoro-3-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile has a molecular weight of 247.32 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 60855431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).