1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile

C14H16F2N2S — CID 105403433

IUPAC1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile
SMILESCSC1(C#N)CCN(Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C14H16F2N2S/c1-19-14(10-17)2-4-18(5-3-14)9-11-6-12(15)8-13(16)7-11/h6-8H,2-5,9H2,1H3
InChIKeyALRFTHKHVIVMKT-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.19
Rot. Bonds3

About 1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile

1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile (PubChem CID 105403433) has the molecular formula C14H16F2N2S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile
PubChem CID105403433
Molecular FormulaC14H16F2N2S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile
SMILESCSC1(C#N)CCN(Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C14H16F2N2S/c1-19-14(10-17)2-4-18(5-3-14)9-11-6-12(15)8-13(16)7-11/h6-8H,2-5,9H2,1H3
InChIKeyALRFTHKHVIVMKT-UHFFFAOYSA-N
XLogP3.19
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile
CID 104792132
4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbonitrile
CID 107912191
2-[2-[(4-cyano-4-methylsulfanylpiperidin-1-yl)methyl]phenyl]acetic acid
CID 115462352
1-[3-(dimethylamino)propyl]-4-methylsulfanylpiperidine-4-carbonitrile
CID 114525358
1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 139159419
1-[(3,5-difluorophenyl)methyl]-4-propan-2-ylpiperazine
CID 59242663
10-[(3,5-difluorophenyl)methyl]-1,4,7-trithia-10-azacyclododecane
CID 101270130
1-[(3,5-difluorophenyl)methyl]piperidin-4-one
CID 23218606
1-[(3,5-difluorophenyl)methyl]cyclopropane-1-carbonitrile
CID 121231102
1-[(3,5-difluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 162490790
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile
CID 66360403
4,4-difluoro-1-[(4-fluorophenyl)methyl]piperidine
CID 58243431

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile (CID 105403433) is 1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile is CSC1(C#N)CCN(Cc2cc(F)cc(F)c2)CC1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile?
The InChIKey is ALRFTHKHVIVMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2S/c1-19-14(10-17)2-4-18(5-3-14)9-11-6-12(15)8-13(16)7-11/h6-8H,2-5,9H2,1H3.
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile?
1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile has a molecular weight of 282.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile is sourced from PubChem (CID 105403433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).