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

C12H16BrF2NS — CID 70803730

IUPAC1-[(4-bromo-5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine
SMILESCCc1sc(CN2CCCC(F)(F)C2)cc1Br
InChIInChI=1S/C12H16BrF2NS/c1-2-11-10(13)6-9(17-11)7-16-5-3-4-12(14,15)8-16/h6H,2-5,7-8H2,1H3
InChIKeyUEACRDQWSPHEJO-UHFFFAOYSA-N
MW324.23 g/mol
LogP4.30
Rot. Bonds3

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

1-[(4-bromo-5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine (PubChem CID 70803730) has the molecular formula C12H16BrF2NS and a molecular weight of 324.23 g/mol. Its IUPAC name is 1-[(4-bromo-5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine.

Molecular Properties

Compound Name1-[(4-bromo-5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine
PubChem CID70803730
Molecular FormulaC12H16BrF2NS
Molecular Weight324.23 g/mol
Exact Mass323.02
IUPAC Name1-[(4-bromo-5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine
SMILESCCc1sc(CN2CCCC(F)(F)C2)cc1Br
InChIInChI=1S/C12H16BrF2NS/c1-2-11-10(13)6-9(17-11)7-16-5-3-4-12(14,15)8-16/h6H,2-5,7-8H2,1H3
InChIKeyUEACRDQWSPHEJO-UHFFFAOYSA-N
XLogP4.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-difluoro-1-[(4-methyl-5-propan-2-ylthiophen-2-yl)methyl]piperidine
CID 58115746
3,3-difluoro-1-[[5-methyl-4-(trifluoromethyl)thiophen-2-yl]methyl]piperidine;ethane
CID 143819427
1-[(4-bromo-2,6-dimethylphenyl)methyl]-3,3-difluoropiperidine
CID 172876555
5-[5-[(3,3-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-3-ethyl-6-methyl-1H-pyridin-2-one
CID 143120448
2-[(3,3-difluoropiperidin-1-yl)methyl]-5-methylpyrimidine
CID 168939087
3,3-difluoro-1-[(3-propan-2-ylphenyl)methyl]piperidine
CID 162545804
1-[2-(2-bromo-5-methoxyphenyl)ethyl]-3,3-difluoropiperidine
CID 171934527
6-(5-chlorofuran-2-yl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-benzothiophen-4-amine
CID 45279187
5-[(3,3-difluoropiperidin-1-yl)methyl]-2-(2-phenylethynyl)-1,3-thiazole
CID 58227547
1-[(4,5-dibromothiophen-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 102845070
ethane;1-ethyl-3,3-difluoropiperidine;2-ethyltriazole
CID 143819268
1-ethyl-5,5-difluoroazocane
CID 162614940

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine?
The IUPAC name of 1-[(4-bromo-5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine (CID 70803730) is 1-[(4-bromo-5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine.
What is the SMILES notation for 1-[(4-bromo-5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine?
The canonical SMILES for 1-[(4-bromo-5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine is CCc1sc(CN2CCCC(F)(F)C2)cc1Br.
What is the InChIKey of 1-[(4-bromo-5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine?
The InChIKey is UEACRDQWSPHEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2NS/c1-2-11-10(13)6-9(17-11)7-16-5-3-4-12(14,15)8-16/h6H,2-5,7-8H2,1H3.
What are the key properties of 1-[(4-bromo-5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine?
1-[(4-bromo-5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine has a molecular weight of 324.23 g/mol, XLogP of 4.30, 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-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine is sourced from PubChem (CID 70803730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).