1-(4-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one

C9H8BrF3O2S — CID 103214038

IUPAC1-(4-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
SMILESO=C(COCC(F)(F)F)Cc1cc(Br)cs1
InChIInChI=1S/C9H8BrF3O2S/c10-6-1-8(16-4-6)2-7(14)3-15-5-9(11,12)13/h1,4H,2-3,5H2
InChIKeyOVSNDLGMSRYOCR-UHFFFAOYSA-N
MW317.13 g/mol
LogP3.20
Rot. Bonds5

About 1-(4-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one

1-(4-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one (PubChem CID 103214038) has the molecular formula C9H8BrF3O2S and a molecular weight of 317.13 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
PubChem CID103214038
Molecular FormulaC9H8BrF3O2S
Molecular Weight317.13 g/mol
Exact Mass315.94
IUPAC Name1-(4-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
SMILESO=C(COCC(F)(F)F)Cc1cc(Br)cs1
InChIInChI=1S/C9H8BrF3O2S/c10-6-1-8(16-4-6)2-7(14)3-15-5-9(11,12)13/h1,4H,2-3,5H2
InChIKeyOVSNDLGMSRYOCR-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146964
2-(4-bromothiophen-2-yl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethanone
CID 63409337
1-(4-bromothiophen-2-yl)-4-propoxybutan-2-one
CID 105092454
1-(4-bromothiophen-2-yl)-3-(methylamino)propan-2-one
CID 116553807
1-(4-bromothiophen-2-yl)pent-4-en-2-one
CID 116659507
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103214275
1-bromo-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103213609
1-(4-bromothiophen-2-yl)hexan-2-one
CID 79404796
2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone
CID 114969486
1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103213910
1-(4-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589847
1-(4-bromothiophen-2-yl)-4-(methylamino)butan-2-one
CID 116561191

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The IUPAC name of 1-(4-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one (CID 103214038) is 1-(4-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one is O=C(COCC(F)(F)F)Cc1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The InChIKey is OVSNDLGMSRYOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O2S/c10-6-1-8(16-4-6)2-7(14)3-15-5-9(11,12)13/h1,4H,2-3,5H2.
What are the key properties of 1-(4-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
1-(4-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one has a molecular weight of 317.13 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one is sourced from PubChem (CID 103214038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).