1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile

C15H19FN2OS — CID 104792132

IUPAC1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile
SMILESCOc1cccc(CN2CCC(C#N)(SC)CC2)c1F
InChIInChI=1S/C15H19FN2OS/c1-19-13-5-3-4-12(14(13)16)10-18-8-6-15(11-17,20-2)7-9-18/h3-5H,6-10H2,1-2H3
InChIKeyBFXJRSFFZSJQGY-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.06
Rot. Bonds4

About 1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile

1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile (PubChem CID 104792132) has the molecular formula C15H19FN2OS and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile
PubChem CID104792132
Molecular FormulaC15H19FN2OS
Molecular Weight294.39 g/mol
Exact Mass294.12
IUPAC Name1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile
SMILESCOc1cccc(CN2CCC(C#N)(SC)CC2)c1F
InChIInChI=1S/C15H19FN2OS/c1-19-13-5-3-4-12(14(13)16)10-18-8-6-15(11-17,20-2)7-9-18/h3-5H,6-10H2,1-2H3
InChIKeyBFXJRSFFZSJQGY-UHFFFAOYSA-N
XLogP3.06
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide
CID 104792164
2-[2-[(4-cyano-4-methylsulfanylpiperidin-1-yl)methyl]phenyl]acetic acid
CID 115462352
1-[(2-fluoro-3-methoxyphenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107161826
4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine
CID 104794846
1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile
CID 105403433
4-[4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]butan-1-amine
CID 104791362
(3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 104794531
3-amino-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324318
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-propylazetidin-3-amine
CID 104794950
2-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]acetic acid
CID 104792774
1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-amine
CID 104792857
3-ethyl-1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-amine
CID 113453903

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile?
The IUPAC name of 1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile (CID 104792132) is 1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile is COc1cccc(CN2CCC(C#N)(SC)CC2)c1F.
What is the InChIKey of 1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile?
The InChIKey is BFXJRSFFZSJQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2OS/c1-19-13-5-3-4-12(14(13)16)10-18-8-6-15(11-17,20-2)7-9-18/h3-5H,6-10H2,1-2H3.
What are the key properties of 1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile?
1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile has a molecular weight of 294.39 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile is sourced from PubChem (CID 104792132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).