(4-benzylpiperidin-1-yl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)methanone;ethane;sulfane

C21H25F4NO2S — CID 159975613

IUPAC(4-benzylpiperidin-1-yl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)methanone;ethane;sulfane
SMILESCC.O=C(c1c(F)c(F)c(O)c(F)c1F)N1CCC(Cc2ccccc2)CC1.S
InChIInChI=1S/C19H17F4NO2.C2H6.H2S/c20-14-13(15(21)17(23)18(25)16(14)22)19(26)24-8-6-12(7-9-24)10-11-4-2-1-3-5-11;1-2;/h1-5,12,25H,6-10H2;1-2H3;1H2
InChIKeyOFCQEBRLPFYRPQ-UHFFFAOYSA-N
MW431.50 g/mol
LogP5.18
Rot. Bonds3

About (4-benzylpiperidin-1-yl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)methanone;ethane;sulfane

(4-benzylpiperidin-1-yl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)methanone;ethane;sulfane (PubChem CID 159975613) has the molecular formula C21H25F4NO2S and a molecular weight of 431.50 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)methanone;ethane;sulfane.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)methanone;ethane;sulfane
PubChem CID159975613
Molecular FormulaC21H25F4NO2S
Molecular Weight431.50 g/mol
Exact Mass431.15
IUPAC Name(4-benzylpiperidin-1-yl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)methanone;ethane;sulfane
SMILESCC.O=C(c1c(F)c(F)c(O)c(F)c1F)N1CCC(Cc2ccccc2)CC1.S
InChIInChI=1S/C19H17F4NO2.C2H6.H2S/c20-14-13(15(21)17(23)18(25)16(14)22)19(26)24-8-6-12(7-9-24)10-11-4-2-1-3-5-11;1-2;/h1-5,12,25H,6-10H2;1-2H3;1H2
InChIKeyOFCQEBRLPFYRPQ-UHFFFAOYSA-N
XLogP5.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-benzylpiperidine-1-carbonyl)-2,3,5,6-tetrafluorobenzenesulfonyl chloride
CID 21138810
[4-[(4-phenylphenyl)methyl]piperidin-1-yl]-(2,3,5,6-tetrafluorophenyl)methanone
CID 46086891
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(4-benzylpiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 78791820
(3-amino-2-methylphenyl)-(4-benzylpiperidin-1-yl)methanone
CID 28723214
(4-benzylpiperidin-1-yl)-(2,5-dihydroxyphenyl)methanone
CID 166451739
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942755
(4-benzylpiperidin-1-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 46086895
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
1-(4-benzylpiperidin-1-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione
CID 108506992
1-(4-benzylpiperidin-1-yl)-2-[2-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]ethanone
CID 21053636

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)methanone;ethane;sulfane?
The IUPAC name of (4-benzylpiperidin-1-yl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)methanone;ethane;sulfane (CID 159975613) is (4-benzylpiperidin-1-yl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)methanone;ethane;sulfane.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)methanone;ethane;sulfane?
The canonical SMILES for (4-benzylpiperidin-1-yl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)methanone;ethane;sulfane is CC.O=C(c1c(F)c(F)c(O)c(F)c1F)N1CCC(Cc2ccccc2)CC1.S.
What is the InChIKey of (4-benzylpiperidin-1-yl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)methanone;ethane;sulfane?
The InChIKey is OFCQEBRLPFYRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4NO2.C2H6.H2S/c20-14-13(15(21)17(23)18(25)16(14)22)19(26)24-8-6-12(7-9-24)10-11-4-2-1-3-5-11;1-2;/h1-5,12,25H,6-10H2;1-2H3;1H2.
What are the key properties of (4-benzylpiperidin-1-yl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)methanone;ethane;sulfane?
(4-benzylpiperidin-1-yl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)methanone;ethane;sulfane has a molecular weight of 431.50 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)methanone;ethane;sulfane is sourced from PubChem (CID 159975613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).