1-methyl-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]sulfanylpiperidine

C14H16F5NOS — CID 18722965

IUPAC1-methyl-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]sulfanylpiperidine
SMILESCN1CCC(Sc2ccc(OC(F)(F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C14H16F5NOS/c1-20-8-6-12(7-9-20)22-11-4-2-10(3-5-11)21-14(18,19)13(15,16)17/h2-5,12H,6-9H2,1H3
InChIKeyHNJWYNBZVCFZHS-UHFFFAOYSA-N
MW341.35 g/mol
LogP4.41
Rot. Bonds4

About 1-methyl-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]sulfanylpiperidine

1-methyl-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]sulfanylpiperidine (PubChem CID 18722965) has the molecular formula C14H16F5NOS and a molecular weight of 341.35 g/mol. Its IUPAC name is 1-methyl-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]sulfanylpiperidine.

Molecular Properties

Compound Name1-methyl-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]sulfanylpiperidine
PubChem CID18722965
Molecular FormulaC14H16F5NOS
Molecular Weight341.35 g/mol
Exact Mass341.09
IUPAC Name1-methyl-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]sulfanylpiperidine
SMILESCN1CCC(Sc2ccc(OC(F)(F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C14H16F5NOS/c1-20-8-6-12(7-9-20)22-11-4-2-10(3-5-11)21-14(18,19)13(15,16)17/h2-5,12H,6-9H2,1H3
InChIKeyHNJWYNBZVCFZHS-UHFFFAOYSA-N
XLogP4.41
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-(Cyclopropylmethyl)-4-[(4-methylsulfanylphenoxy)methyl]piperidine;hydrochloride
CID 10381812
4-[3-(4-Butoxyphenyl)sulfanylpropyl]morpholine
CID 232585
1-Methyl-4-(4-phenylsulfanylphenoxy)piperidine;hydrochloride
CID 14400559
Piperidine, 1-(2-(4-methoxyphenylsulfonyl)ethyl)-, hydrochloride
CID 3050839
Triethylamine, 2-((p-methoxyphenyl)thio)-, hydrochloride
CID 3066135
4-(4-Methoxyphenyl)sulfanyl-1-(oxan-4-yl)piperidine
CID 45489095
4-(Methylsulfonyl)-1-((4-(trifluoromethoxy)phenyl)sulfonyl)piperidine
CID 71805728
p-Methoxyphenyl 4-piperidinobutyl sulfide
CID 12224914
4-[2-(4-Methylsulfanylphenoxy)ethyl]morpholine
CID 86992155
1-[4-(4-Ethoxyphenyl)sulfanylbut-2-ynyl]-4-methyl-piperazine
CID 457200
1-[4-(4-Ethoxyphenyl)sulfanylbut-2-ynyl]piperidine
CID 457201
1-Methyl-4-[5-(4-propoxyphenyl)sulfanylpent-3-ynyl]piperazine
CID 457202

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]sulfanylpiperidine?
The IUPAC name of 1-methyl-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]sulfanylpiperidine (CID 18722965) is 1-methyl-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]sulfanylpiperidine.
What is the SMILES notation for 1-methyl-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]sulfanylpiperidine?
The canonical SMILES for 1-methyl-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]sulfanylpiperidine is CN1CCC(Sc2ccc(OC(F)(F)C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-methyl-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]sulfanylpiperidine?
The InChIKey is HNJWYNBZVCFZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F5NOS/c1-20-8-6-12(7-9-20)22-11-4-2-10(3-5-11)21-14(18,19)13(15,16)17/h2-5,12H,6-9H2,1H3.
What are the key properties of 1-methyl-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]sulfanylpiperidine?
1-methyl-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]sulfanylpiperidine has a molecular weight of 341.35 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]sulfanylpiperidine is sourced from PubChem (CID 18722965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).