(3-bromothiophen-2-yl)-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone

C10H9BrF3NO2S — CID 95635657

IUPAC(3-bromothiophen-2-yl)-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1sccc1Br)N1CC[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C10H9BrF3NO2S/c11-6-1-4-18-7(6)8(16)15-3-2-9(17,5-15)10(12,13)14/h1,4,17H,2-3,5H2/t9-/m0/s1
InChIKeyGIFFTRITEZMKMS-VIFPVBQESA-N
MW344.15 g/mol
LogP2.65
Rot. Bonds1

About (3-bromothiophen-2-yl)-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone

(3-bromothiophen-2-yl)-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 95635657) has the molecular formula C10H9BrF3NO2S and a molecular weight of 344.15 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID95635657
Molecular FormulaC10H9BrF3NO2S
Molecular Weight344.15 g/mol
Exact Mass342.95
IUPAC Name(3-bromothiophen-2-yl)-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1sccc1Br)N1CC[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C10H9BrF3NO2S/c11-6-1-4-18-7(6)8(16)15-3-2-9(17,5-15)10(12,13)14/h1,4,17H,2-3,5H2/t9-/m0/s1
InChIKeyGIFFTRITEZMKMS-VIFPVBQESA-N
XLogP2.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-bromothiophen-2-yl)-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-bromothiophen-2-yl)-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 95635657) is (3-bromothiophen-2-yl)-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-bromothiophen-2-yl)-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-bromothiophen-2-yl)-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone is O=C(c1sccc1Br)N1CC[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of (3-bromothiophen-2-yl)-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is GIFFTRITEZMKMS-VIFPVBQESA-N. The full InChI is InChI=1S/C10H9BrF3NO2S/c11-6-1-4-18-7(6)8(16)15-3-2-9(17,5-15)10(12,13)14/h1,4,17H,2-3,5H2/t9-/m0/s1.
What are the key properties of (3-bromothiophen-2-yl)-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
(3-bromothiophen-2-yl)-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 344.15 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95635657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).