2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone

C11H10Br2F3NOS — CID 55010458

IUPAC2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone
SMILESO=C(CN(CC(F)(F)F)C1CC1)c1cc(Br)sc1Br
InChIInChI=1S/C11H10Br2F3NOS/c12-9-3-7(10(13)19-9)8(18)4-17(6-1-2-6)5-11(14,15)16/h3,6H,1-2,4-5H2
InChIKeyONPQGBOENOFXQC-UHFFFAOYSA-N
MW421.08 g/mol
LogP4.48
Rot. Bonds5

About 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone

2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone (PubChem CID 55010458) has the molecular formula C11H10Br2F3NOS and a molecular weight of 421.08 g/mol. Its IUPAC name is 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone
PubChem CID55010458
Molecular FormulaC11H10Br2F3NOS
Molecular Weight421.08 g/mol
Exact Mass418.88
IUPAC Name2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone
SMILESO=C(CN(CC(F)(F)F)C1CC1)c1cc(Br)sc1Br
InChIInChI=1S/C11H10Br2F3NOS/c12-9-3-7(10(13)19-9)8(18)4-17(6-1-2-6)5-11(14,15)16/h3,6H,1-2,4-5H2
InChIKeyONPQGBOENOFXQC-UHFFFAOYSA-N
XLogP4.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.08
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone?
The IUPAC name of 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone (CID 55010458) is 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone.
What is the SMILES notation for 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone?
The canonical SMILES for 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone is O=C(CN(CC(F)(F)F)C1CC1)c1cc(Br)sc1Br.
What is the InChIKey of 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone?
The InChIKey is ONPQGBOENOFXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2F3NOS/c12-9-3-7(10(13)19-9)8(18)4-17(6-1-2-6)5-11(14,15)16/h3,6H,1-2,4-5H2.
What are the key properties of 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone?
2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone has a molecular weight of 421.08 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone is sourced from PubChem (CID 55010458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).