1-benzyl-4-(4-fluoro-3-methylphenyl)piperidine-4-carbonitrile

C20H21FN2 — CID 70261851

IUPAC1-benzyl-4-(4-fluoro-3-methylphenyl)piperidine-4-carbonitrile
SMILESCc1cc(C2(C#N)CCN(Cc3ccccc3)CC2)ccc1F
InChIInChI=1S/C20H21FN2/c1-16-13-18(7-8-19(16)21)20(15-22)9-11-23(12-10-20)14-17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3
InChIKeyXMBJAOVDTLKKRG-UHFFFAOYSA-N
MW308.40 g/mol
LogP4.19
Rot. Bonds3

About 1-benzyl-4-(4-fluoro-3-methylphenyl)piperidine-4-carbonitrile

1-benzyl-4-(4-fluoro-3-methylphenyl)piperidine-4-carbonitrile (PubChem CID 70261851) has the molecular formula C20H21FN2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-benzyl-4-(4-fluoro-3-methylphenyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-benzyl-4-(4-fluoro-3-methylphenyl)piperidine-4-carbonitrile
PubChem CID70261851
Molecular FormulaC20H21FN2
Molecular Weight308.40 g/mol
Exact Mass308.17
IUPAC Name1-benzyl-4-(4-fluoro-3-methylphenyl)piperidine-4-carbonitrile
SMILESCc1cc(C2(C#N)CCN(Cc3ccccc3)CC2)ccc1F
InChIInChI=1S/C20H21FN2/c1-16-13-18(7-8-19(16)21)20(15-22)9-11-23(12-10-20)14-17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3
InChIKeyXMBJAOVDTLKKRG-UHFFFAOYSA-N
XLogP4.19
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-4-phenylpiperidine-4-carbonitrile;methane
CID 161359636
1-benzyl-4-(3-methoxyphenyl)piperidine-4-carbonitrile;hydrochloride
CID 67562153
1-[(4-cyanophenyl)methyl]-4-phenylpiperidine-4-carbonitrile
CID 44768233
1-[(4-methoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile
CID 68708591
1-[[3-[1-(dimethylamino)ethyl]phenyl]methyl]-4-phenylpiperidine-4-carbonitrile
CID 77097038
1-benzyl-4-(4-chlorophenyl)-4-fluoropiperidine
CID 18675820
1-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile
CID 131908217
8-benzyl-1-(4-fluoro-3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one
CID 118209214
1-benzyl-4-(2-methylphenyl)piperidine-4-carbonitrile;ethyl 4-cyano-4-(2-methylphenyl)piperidine-1-carboxylate
CID 160518794
4-[(1-benzylpiperidin-4-yl)amino]-1-phenylcyclohexane-1-carbonitrile
CID 4792426
1-(3-methyl-4-phenylphenyl)cyclopropane-1-carbonitrile
CID 58012530
1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-phenylpiperidine-4-carbonitrile
CID 77083519

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-fluoro-3-methylphenyl)piperidine-4-carbonitrile?
The IUPAC name of 1-benzyl-4-(4-fluoro-3-methylphenyl)piperidine-4-carbonitrile (CID 70261851) is 1-benzyl-4-(4-fluoro-3-methylphenyl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-benzyl-4-(4-fluoro-3-methylphenyl)piperidine-4-carbonitrile?
The canonical SMILES for 1-benzyl-4-(4-fluoro-3-methylphenyl)piperidine-4-carbonitrile is Cc1cc(C2(C#N)CCN(Cc3ccccc3)CC2)ccc1F.
What is the InChIKey of 1-benzyl-4-(4-fluoro-3-methylphenyl)piperidine-4-carbonitrile?
The InChIKey is XMBJAOVDTLKKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2/c1-16-13-18(7-8-19(16)21)20(15-22)9-11-23(12-10-20)14-17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-benzyl-4-(4-fluoro-3-methylphenyl)piperidine-4-carbonitrile?
1-benzyl-4-(4-fluoro-3-methylphenyl)piperidine-4-carbonitrile has a molecular weight of 308.40 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-fluoro-3-methylphenyl)piperidine-4-carbonitrile is sourced from PubChem (CID 70261851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).