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

C13H16F5NS — CID 70803695

IUPAC1-[[5-ethyl-4-(trifluoromethyl)thiophen-2-yl]methyl]-3,3-difluoropiperidine
SMILESCCc1sc(CN2CCCC(F)(F)C2)cc1C(F)(F)F
InChIInChI=1S/C13H16F5NS/c1-2-11-10(13(16,17)18)6-9(20-11)7-19-5-3-4-12(14,15)8-19/h6H,2-5,7-8H2,1H3
InChIKeyUJKGYTTVYWVPNI-UHFFFAOYSA-N
MW313.34 g/mol
LogP4.56
Rot. Bonds3

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

1-[[5-ethyl-4-(trifluoromethyl)thiophen-2-yl]methyl]-3,3-difluoropiperidine (PubChem CID 70803695) has the molecular formula C13H16F5NS and a molecular weight of 313.34 g/mol. Its IUPAC name is 1-[[5-ethyl-4-(trifluoromethyl)thiophen-2-yl]methyl]-3,3-difluoropiperidine.

Molecular Properties

Compound Name1-[[5-ethyl-4-(trifluoromethyl)thiophen-2-yl]methyl]-3,3-difluoropiperidine
PubChem CID70803695
Molecular FormulaC13H16F5NS
Molecular Weight313.34 g/mol
Exact Mass313.09
IUPAC Name1-[[5-ethyl-4-(trifluoromethyl)thiophen-2-yl]methyl]-3,3-difluoropiperidine
SMILESCCc1sc(CN2CCCC(F)(F)C2)cc1C(F)(F)F
InChIInChI=1S/C13H16F5NS/c1-2-11-10(13(16,17)18)6-9(20-11)7-19-5-3-4-12(14,15)8-19/h6H,2-5,7-8H2,1H3
InChIKeyUJKGYTTVYWVPNI-UHFFFAOYSA-N
XLogP4.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 54.56
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-(trifluoromethyl)thiophen-2-yl]methyl]-3,3-difluoropiperidine?
The IUPAC name of 1-[[5-ethyl-4-(trifluoromethyl)thiophen-2-yl]methyl]-3,3-difluoropiperidine (CID 70803695) is 1-[[5-ethyl-4-(trifluoromethyl)thiophen-2-yl]methyl]-3,3-difluoropiperidine.
What is the SMILES notation for 1-[[5-ethyl-4-(trifluoromethyl)thiophen-2-yl]methyl]-3,3-difluoropiperidine?
The canonical SMILES for 1-[[5-ethyl-4-(trifluoromethyl)thiophen-2-yl]methyl]-3,3-difluoropiperidine is CCc1sc(CN2CCCC(F)(F)C2)cc1C(F)(F)F.
What is the InChIKey of 1-[[5-ethyl-4-(trifluoromethyl)thiophen-2-yl]methyl]-3,3-difluoropiperidine?
The InChIKey is UJKGYTTVYWVPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5NS/c1-2-11-10(13(16,17)18)6-9(20-11)7-19-5-3-4-12(14,15)8-19/h6H,2-5,7-8H2,1H3.
What are the key properties of 1-[[5-ethyl-4-(trifluoromethyl)thiophen-2-yl]methyl]-3,3-difluoropiperidine?
1-[[5-ethyl-4-(trifluoromethyl)thiophen-2-yl]methyl]-3,3-difluoropiperidine has a molecular weight of 313.34 g/mol, XLogP of 4.56, 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-(trifluoromethyl)thiophen-2-yl]methyl]-3,3-difluoropiperidine is sourced from PubChem (CID 70803695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).