1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile

C14H17FN2O — CID 48940722

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile
SMILESCOc1ccc(CN2CCC(C#N)CC2)cc1F
InChIInChI=1S/C14H17FN2O/c1-18-14-3-2-12(8-13(14)15)10-17-6-4-11(9-16)5-7-17/h2-3,8,11H,4-7,10H2,1H3
InChIKeyKYMRCWRICUKAAP-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.57
Rot. Bonds3

About 1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile

1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile (PubChem CID 48940722) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile
PubChem CID48940722
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile
SMILESCOc1ccc(CN2CCC(C#N)CC2)cc1F
InChIInChI=1S/C14H17FN2O/c1-18-14-3-2-12(8-13(14)15)10-17-6-4-11(9-16)5-7-17/h2-3,8,11H,4-7,10H2,1H3
InChIKeyKYMRCWRICUKAAP-UHFFFAOYSA-N
XLogP2.57
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]oxyethanamine
CID 82692295
3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine
CID 63388157
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 113256160
1-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile
CID 116837933
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]piperidin-4-ol
CID 70765614
3-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 43251327
1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 172661656
1-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 97276288
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
1-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 72876308
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
CID 24904753
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]cyclohexan-1-ol
CID 110883553

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile (CID 48940722) is 1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile is COc1ccc(CN2CCC(C#N)CC2)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile?
The InChIKey is KYMRCWRICUKAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-18-14-3-2-12(8-13(14)15)10-17-6-4-11(9-16)5-7-17/h2-3,8,11H,4-7,10H2,1H3.
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile?
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile has a molecular weight of 248.30 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 48940722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).