3-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]methyl]benzonitrile

C20H22FN3 — CID 56814886

IUPAC3-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNC2CCN(Cc3ccccc3F)CC2)c1
InChIInChI=1S/C20H22FN3/c21-20-7-2-1-6-18(20)15-24-10-8-19(9-11-24)23-14-17-5-3-4-16(12-17)13-22/h1-7,12,19,23H,8-11,14-15H2
InChIKeyHRRFREBPBHRWRX-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.45
Rot. Bonds5

About 3-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]methyl]benzonitrile

3-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]methyl]benzonitrile (PubChem CID 56814886) has the molecular formula C20H22FN3 and a molecular weight of 323.42 g/mol. Its IUPAC name is 3-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]methyl]benzonitrile
PubChem CID56814886
Molecular FormulaC20H22FN3
Molecular Weight323.42 g/mol
Exact Mass323.18
IUPAC Name3-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNC2CCN(Cc3ccccc3F)CC2)c1
InChIInChI=1S/C20H22FN3/c21-20-7-2-1-6-18(20)15-24-10-8-19(9-11-24)23-14-17-5-3-4-16(12-17)13-22/h1-7,12,19,23H,8-11,14-15H2
InChIKeyHRRFREBPBHRWRX-UHFFFAOYSA-N
XLogP3.45
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzonitrile
CID 28716590
3-[[[3-(2-fluorophenyl)cyclobutyl]amino]methyl]benzonitrile
CID 60919127
3-[(1-benzylpiperidin-4-yl)amino]-4-fluorobenzonitrile
CID 21015031
3-[(spiro[4.5]decan-8-ylamino)methyl]benzonitrile
CID 114817461
3-[[(4-methoxycyclohexyl)amino]methyl]benzonitrile
CID 113414372
3-[(azepan-4-ylamino)methyl]benzonitrile
CID 103981588
3-[[[4-(cyanomethyl)cyclohexyl]amino]methyl]benzonitrile;propane
CID 145394544
2-[(2-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carbonitrile
CID 82163958
1-[(2,3-difluorophenyl)methyl]-N-ethylpiperidin-4-amine
CID 54923818
N-benzyl-1-[(2-fluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 754214
1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 48939988
N-[[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 107453756

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]methyl]benzonitrile (CID 56814886) is 3-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]methyl]benzonitrile is N#Cc1cccc(CNC2CCN(Cc3ccccc3F)CC2)c1.
What is the InChIKey of 3-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]methyl]benzonitrile?
The InChIKey is HRRFREBPBHRWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3/c21-20-7-2-1-6-18(20)15-24-10-8-19(9-11-24)23-14-17-5-3-4-16(12-17)13-22/h1-7,12,19,23H,8-11,14-15H2.
What are the key properties of 3-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]methyl]benzonitrile?
3-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]methyl]benzonitrile has a molecular weight of 323.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 56814886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).