1-(5-bromothiophen-2-yl)-2,2,3,3-tetrafluoropropan-1-one

C14H6Br2F8O2S2 — CID 160871136

IUPAC1-(5-bromothiophen-2-yl)-2,2,3,3-tetrafluoropropan-1-one
SMILESO=C(c1ccc(Br)s1)C(F)(F)C(F)F.O=C(c1ccc(Br)s1)C(F)(F)C(F)F
InChIInChI=1S/2C7H3BrF4OS/c2*8-4-2-1-3(14-4)5(13)7(11,12)6(9)10/h2*1-2,6H
InChIKeySLTRVLZRTVBDQL-UHFFFAOYSA-N
MW582.13 g/mol
LogP7.19
Rot. Bonds6

About 1-(5-bromothiophen-2-yl)-2,2,3,3-tetrafluoropropan-1-one

1-(5-bromothiophen-2-yl)-2,2,3,3-tetrafluoropropan-1-one (PubChem CID 160871136) has the molecular formula C14H6Br2F8O2S2 and a molecular weight of 582.13 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2,2,3,3-tetrafluoropropan-1-one.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2,2,3,3-tetrafluoropropan-1-one
PubChem CID160871136
Molecular FormulaC14H6Br2F8O2S2
Molecular Weight582.13 g/mol
Exact Mass579.80
IUPAC Name1-(5-bromothiophen-2-yl)-2,2,3,3-tetrafluoropropan-1-one
SMILESO=C(c1ccc(Br)s1)C(F)(F)C(F)F.O=C(c1ccc(Br)s1)C(F)(F)C(F)F
InChIInChI=1S/2C7H3BrF4OS/c2*8-4-2-1-3(14-4)5(13)7(11,12)6(9)10/h2*1-2,6H
InChIKeySLTRVLZRTVBDQL-UHFFFAOYSA-N
XLogP7.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.13
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromothiophen-2-yl)-2,2-difluoropropan-1-one
CID 126985911
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CID 130501681
1-(5-bromothiophen-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone
CID 66275484
prop-2-ynyl 5-bromothiophene-2-carboxylate
CID 14126968
1-(5-bromothiophen-2-yl)-2-chloropropan-1-one
CID 61103388
(5-bromothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 106782498
2-(5-bromothiophen-2-yl)prop-2-enoic acid
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1-(5-bromothiophen-2-yl)-2-methyl-2-piperazin-1-ylpropan-1-one
CID 116924126
(5-bromothiophen-2-yl)-cyclooctylmethanone
CID 65018784
1-(5-bromothiophen-2-yl)-3-hydroxypropan-1-one
CID 82291001
5-bromo-N-(2-ethylbutyl)thiophene-2-carboxamide
CID 84545370
1-(5-bromothiophen-2-yl)-2-(1,1-dihydroxyethylamino)propan-1-one
CID 140598923

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2,2,3,3-tetrafluoropropan-1-one?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2,2,3,3-tetrafluoropropan-1-one (CID 160871136) is 1-(5-bromothiophen-2-yl)-2,2,3,3-tetrafluoropropan-1-one.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2,2,3,3-tetrafluoropropan-1-one?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2,2,3,3-tetrafluoropropan-1-one is O=C(c1ccc(Br)s1)C(F)(F)C(F)F.O=C(c1ccc(Br)s1)C(F)(F)C(F)F.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2,2,3,3-tetrafluoropropan-1-one?
The InChIKey is SLTRVLZRTVBDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H3BrF4OS/c2*8-4-2-1-3(14-4)5(13)7(11,12)6(9)10/h2*1-2,6H.
What are the key properties of 1-(5-bromothiophen-2-yl)-2,2,3,3-tetrafluoropropan-1-one?
1-(5-bromothiophen-2-yl)-2,2,3,3-tetrafluoropropan-1-one has a molecular weight of 582.13 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2,2,3,3-tetrafluoropropan-1-one is sourced from PubChem (CID 160871136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).