[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone

C11H9F6NOS — CID 56791908

IUPAC[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C11H9F6NOS/c12-10(13,14)9(11(15,16)17)2-3-18(6-9)8(19)7-1-4-20-5-7/h1,4-5H,2-3,6H2
InChIKeyUXPFDTCDSPCDLG-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.70
Rot. Bonds1

About [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone

[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 56791908) has the molecular formula C11H9F6NOS and a molecular weight of 317.25 g/mol. Its IUPAC name is [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
PubChem CID56791908
Molecular FormulaC11H9F6NOS
Molecular Weight317.25 g/mol
Exact Mass317.03
IUPAC Name[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C11H9F6NOS/c12-10(13,14)9(11(15,16)17)2-3-18(6-9)8(19)7-1-4-20-5-7/h1,4-5H,2-3,6H2
InChIKeyUXPFDTCDSPCDLG-UHFFFAOYSA-N
XLogP3.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone (CID 56791908) is [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCC(C(F)(F)F)(C(F)(F)F)C1.
What is the InChIKey of [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is UXPFDTCDSPCDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6NOS/c12-10(13,14)9(11(15,16)17)2-3-18(6-9)8(19)7-1-4-20-5-7/h1,4-5H,2-3,6H2.
What are the key properties of [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 317.25 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 56791908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).