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

C9H8BrF3O2S — CID 103146825

IUPAC1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)c1sccc1Br
InChIInChI=1S/C9H8BrF3O2S/c10-6-2-4-16-8(6)7(14)1-3-15-5-9(11,12)13/h2,4H,1,3,5H2
InChIKeyINGAXXNTPDPPTK-UHFFFAOYSA-N
MW317.13 g/mol
LogP3.66
Rot. Bonds5

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

1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103146825) has the molecular formula C9H8BrF3O2S and a molecular weight of 317.13 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103146825
Molecular FormulaC9H8BrF3O2S
Molecular Weight317.13 g/mol
Exact Mass315.94
IUPAC Name1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)c1sccc1Br
InChIInChI=1S/C9H8BrF3O2S/c10-6-2-4-16-8(6)7(14)1-3-15-5-9(11,12)13/h2,4H,1,3,5H2
InChIKeyINGAXXNTPDPPTK-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146926
N-[(3-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 113228461
3-[2-(2,2,2-trifluoroethoxy)ethoxy]thiophene-2-carboxylic acid
CID 63336275
1-(4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 43793495
1-(4-bromo-2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206700
1-(3-bromothiophen-2-yl)-2-[3-(2-methoxyethoxy)propoxy]ethanone
CID 103403696
1-(4-aminophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103213042
2-[4-(3-bromothiophen-2-yl)-4-oxobutanoyl]thiophene-3-carbonitrile
CID 90371019
1-(3-bromothiophen-2-yl)-5-methylhexan-1-one
CID 115795448
1-(5-tert-butylthiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206792
1-pyrimidin-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 115002899
1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146964

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103146825) is 1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is O=C(CCOCC(F)(F)F)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is INGAXXNTPDPPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O2S/c10-6-2-4-16-8(6)7(14)1-3-15-5-9(11,12)13/h2,4H,1,3,5H2.
What are the key properties of 1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 317.13 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103146825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).