1-[(4-bromo-5-propan-2-ylthiophen-2-yl)methyl]-3,3-difluoropiperidine

C13H18BrF2NS — CID 58115729

IUPAC1-[(4-bromo-5-propan-2-ylthiophen-2-yl)methyl]-3,3-difluoropiperidine
SMILESCC(C)c1sc(CN2CCCC(F)(F)C2)cc1Br
InChIInChI=1S/C13H18BrF2NS/c1-9(2)12-11(14)6-10(18-12)7-17-5-3-4-13(15,16)8-17/h6,9H,3-5,7-8H2,1-2H3
InChIKeyGKAHRAYZIJZWEO-UHFFFAOYSA-N
MW338.26 g/mol
LogP4.87
Rot. Bonds3

About 1-[(4-bromo-5-propan-2-ylthiophen-2-yl)methyl]-3,3-difluoropiperidine

1-[(4-bromo-5-propan-2-ylthiophen-2-yl)methyl]-3,3-difluoropiperidine (PubChem CID 58115729) has the molecular formula C13H18BrF2NS and a molecular weight of 338.26 g/mol. Its IUPAC name is 1-[(4-bromo-5-propan-2-ylthiophen-2-yl)methyl]-3,3-difluoropiperidine.

Molecular Properties

Compound Name1-[(4-bromo-5-propan-2-ylthiophen-2-yl)methyl]-3,3-difluoropiperidine
PubChem CID58115729
Molecular FormulaC13H18BrF2NS
Molecular Weight338.26 g/mol
Exact Mass337.03
IUPAC Name1-[(4-bromo-5-propan-2-ylthiophen-2-yl)methyl]-3,3-difluoropiperidine
SMILESCC(C)c1sc(CN2CCCC(F)(F)C2)cc1Br
InChIInChI=1S/C13H18BrF2NS/c1-9(2)12-11(14)6-10(18-12)7-17-5-3-4-13(15,16)8-17/h6,9H,3-5,7-8H2,1-2H3
InChIKeyGKAHRAYZIJZWEO-UHFFFAOYSA-N
XLogP4.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-5-propan-2-ylthiophen-2-yl)methyl]-3,3-difluoropiperidine?
The IUPAC name of 1-[(4-bromo-5-propan-2-ylthiophen-2-yl)methyl]-3,3-difluoropiperidine (CID 58115729) is 1-[(4-bromo-5-propan-2-ylthiophen-2-yl)methyl]-3,3-difluoropiperidine.
What is the SMILES notation for 1-[(4-bromo-5-propan-2-ylthiophen-2-yl)methyl]-3,3-difluoropiperidine?
The canonical SMILES for 1-[(4-bromo-5-propan-2-ylthiophen-2-yl)methyl]-3,3-difluoropiperidine is CC(C)c1sc(CN2CCCC(F)(F)C2)cc1Br.
What is the InChIKey of 1-[(4-bromo-5-propan-2-ylthiophen-2-yl)methyl]-3,3-difluoropiperidine?
The InChIKey is GKAHRAYZIJZWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2NS/c1-9(2)12-11(14)6-10(18-12)7-17-5-3-4-13(15,16)8-17/h6,9H,3-5,7-8H2,1-2H3.
What are the key properties of 1-[(4-bromo-5-propan-2-ylthiophen-2-yl)methyl]-3,3-difluoropiperidine?
1-[(4-bromo-5-propan-2-ylthiophen-2-yl)methyl]-3,3-difluoropiperidine has a molecular weight of 338.26 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-5-propan-2-ylthiophen-2-yl)methyl]-3,3-difluoropiperidine is sourced from PubChem (CID 58115729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).