1-[(5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine

C12H17F2NS — CID 70803733

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine
SMILESCCc1ccc(CN2CCCC(F)(F)C2)s1
InChIInChI=1S/C12H17F2NS/c1-2-10-4-5-11(16-10)8-15-7-3-6-12(13,14)9-15/h4-5H,2-3,6-9H2,1H3
InChIKeyFGZTUUNRNKWCJF-UHFFFAOYSA-N
MW245.34 g/mol
LogP3.54
Rot. Bonds3

About 1-[(5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine

1-[(5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine (PubChem CID 70803733) has the molecular formula C12H17F2NS and a molecular weight of 245.34 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine
PubChem CID70803733
Molecular FormulaC12H17F2NS
Molecular Weight245.34 g/mol
Exact Mass245.10
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine
SMILESCCc1ccc(CN2CCCC(F)(F)C2)s1
InChIInChI=1S/C12H17F2NS/c1-2-10-4-5-11(16-10)8-15-7-3-6-12(13,14)9-15/h4-5H,2-3,6-9H2,1H3
InChIKeyFGZTUUNRNKWCJF-UHFFFAOYSA-N
XLogP3.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine (CID 70803733) is 1-[(5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine is CCc1ccc(CN2CCCC(F)(F)C2)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine?
The InChIKey is FGZTUUNRNKWCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NS/c1-2-10-4-5-11(16-10)8-15-7-3-6-12(13,14)9-15/h4-5H,2-3,6-9H2,1H3.
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine?
1-[(5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine has a molecular weight of 245.34 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine is sourced from PubChem (CID 70803733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).