1-[(5-ethyl-4-methylthiophen-2-yl)methyl]-3,3-difluoropiperidine

C13H19F2NS — CID 70803685

IUPAC1-[(5-ethyl-4-methylthiophen-2-yl)methyl]-3,3-difluoropiperidine
SMILESCCc1sc(CN2CCCC(F)(F)C2)cc1C
InChIInChI=1S/C13H19F2NS/c1-3-12-10(2)7-11(17-12)8-16-6-4-5-13(14,15)9-16/h7H,3-6,8-9H2,1-2H3
InChIKeyOHQMHAHBBSFEJG-UHFFFAOYSA-N
MW259.36 g/mol
LogP3.85
Rot. Bonds3

About 1-[(5-ethyl-4-methylthiophen-2-yl)methyl]-3,3-difluoropiperidine

1-[(5-ethyl-4-methylthiophen-2-yl)methyl]-3,3-difluoropiperidine (PubChem CID 70803685) has the molecular formula C13H19F2NS and a molecular weight of 259.36 g/mol. Its IUPAC name is 1-[(5-ethyl-4-methylthiophen-2-yl)methyl]-3,3-difluoropiperidine.

Molecular Properties

Compound Name1-[(5-ethyl-4-methylthiophen-2-yl)methyl]-3,3-difluoropiperidine
PubChem CID70803685
Molecular FormulaC13H19F2NS
Molecular Weight259.36 g/mol
Exact Mass259.12
IUPAC Name1-[(5-ethyl-4-methylthiophen-2-yl)methyl]-3,3-difluoropiperidine
SMILESCCc1sc(CN2CCCC(F)(F)C2)cc1C
InChIInChI=1S/C13H19F2NS/c1-3-12-10(2)7-11(17-12)8-16-6-4-5-13(14,15)9-16/h7H,3-6,8-9H2,1-2H3
InChIKeyOHQMHAHBBSFEJG-UHFFFAOYSA-N
XLogP3.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-4-methylthiophen-2-yl)methyl]-3,3-difluoropiperidine?
The IUPAC name of 1-[(5-ethyl-4-methylthiophen-2-yl)methyl]-3,3-difluoropiperidine (CID 70803685) is 1-[(5-ethyl-4-methylthiophen-2-yl)methyl]-3,3-difluoropiperidine.
What is the SMILES notation for 1-[(5-ethyl-4-methylthiophen-2-yl)methyl]-3,3-difluoropiperidine?
The canonical SMILES for 1-[(5-ethyl-4-methylthiophen-2-yl)methyl]-3,3-difluoropiperidine is CCc1sc(CN2CCCC(F)(F)C2)cc1C.
What is the InChIKey of 1-[(5-ethyl-4-methylthiophen-2-yl)methyl]-3,3-difluoropiperidine?
The InChIKey is OHQMHAHBBSFEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NS/c1-3-12-10(2)7-11(17-12)8-16-6-4-5-13(14,15)9-16/h7H,3-6,8-9H2,1-2H3.
What are the key properties of 1-[(5-ethyl-4-methylthiophen-2-yl)methyl]-3,3-difluoropiperidine?
1-[(5-ethyl-4-methylthiophen-2-yl)methyl]-3,3-difluoropiperidine has a molecular weight of 259.36 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-4-methylthiophen-2-yl)methyl]-3,3-difluoropiperidine is sourced from PubChem (CID 70803685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).