1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one

C10H10BrF3O2S — CID 103146964

IUPAC1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESO=C(CCOCC(F)(F)F)Cc1cc(Br)cs1
InChIInChI=1S/C10H10BrF3O2S/c11-7-3-9(17-5-7)4-8(15)1-2-16-6-10(12,13)14/h3,5H,1-2,4,6H2
InChIKeyVNHHJTGEDURKRU-UHFFFAOYSA-N
MW331.15 g/mol
LogP3.59
Rot. Bonds6

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

1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one (PubChem CID 103146964) has the molecular formula C10H10BrF3O2S and a molecular weight of 331.15 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
PubChem CID103146964
Molecular FormulaC10H10BrF3O2S
Molecular Weight331.15 g/mol
Exact Mass329.95
IUPAC Name1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESO=C(CCOCC(F)(F)F)Cc1cc(Br)cs1
InChIInChI=1S/C10H10BrF3O2S/c11-7-3-9(17-5-7)4-8(15)1-2-16-6-10(12,13)14/h3,5H,1-2,4,6H2
InChIKeyVNHHJTGEDURKRU-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 53.59
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

Ethyl 2-(4-bromothiophen-2-yl)-2,2-difluoroacetate
CID 166132555
Ethyl 2,2-difluoro-3-oxo-4-thiophen-2-ylbutanoate
CID 62500852
1-(4-Bromothiophen-2-yl)-4,4,4-trifluorobutan-2-one
CID 62620445
3-(4-Bromothiophen-2-yl)-1,1,1-trifluoropropan-2-one
CID 62963525
Ethyl 3-(4-bromothiophen-2-yl)-2,2-difluoro-3-oxopropanoate
CID 64301048
1-(3-Bromothiophen-2-yl)-5,5,5-trifluoropentan-2-one
CID 79954901
1-(4-Bromothiophen-2-yl)-5,5,5-trifluoropentan-2-one
CID 79955033
1-Thiophen-2-yl-5-(2,2,2-trifluoroethoxy)pentan-3-one
CID 103146765
1-(3-Bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103146825
1-(5-Ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146891
1-(5-Bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146922
1-(3-Bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146926

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The IUPAC name of 1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one (CID 103146964) is 1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one is O=C(CCOCC(F)(F)F)Cc1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The InChIKey is VNHHJTGEDURKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3O2S/c11-7-3-9(17-5-7)4-8(15)1-2-16-6-10(12,13)14/h3,5H,1-2,4,6H2.
What are the key properties of 1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one has a molecular weight of 331.15 g/mol, XLogP of 3.59, 6 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)-4-(2,2,2-trifluoroethoxy)butan-2-one is sourced from PubChem (CID 103146964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).