1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-fluoro-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one

C17H10BrF11O3S2 — CID 87856704

IUPAC1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-fluoro-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one
SMILESCC(F)(OC(F)(F)C(C)(F)OC(F)(F)C(F)(F)C(F)(F)F)C(=O)c1ccc(-c2ccc(Br)s2)s1
InChIInChI=1S/C17H10BrF11O3S2/c1-12(19,11(30)9-4-3-7(33-9)8-5-6-10(18)34-8)31-16(26,27)13(2,20)32-17(28,29)14(21,22)15(23,24)25/h3-6H,1-2H3
InChIKeyNMBHAVYGJHIPCQ-UHFFFAOYSA-N
MW615.28 g/mol
LogP8.21
Rot. Bonds9

About 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-fluoro-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one

1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-fluoro-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one (PubChem CID 87856704) has the molecular formula C17H10BrF11O3S2 and a molecular weight of 615.28 g/mol. Its IUPAC name is 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-fluoro-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one.

Molecular Properties

Compound Name1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-fluoro-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one
PubChem CID87856704
Molecular FormulaC17H10BrF11O3S2
Molecular Weight615.28 g/mol
Exact Mass613.91
IUPAC Name1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-fluoro-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one
SMILESCC(F)(OC(F)(F)C(C)(F)OC(F)(F)C(F)(F)C(F)(F)F)C(=O)c1ccc(-c2ccc(Br)s2)s1
InChIInChI=1S/C17H10BrF11O3S2/c1-12(19,11(30)9-4-3-7(33-9)8-5-6-10(18)34-8)31-16(26,27)13(2,20)32-17(28,29)14(21,22)15(23,24)25/h3-6H,1-2H3
InChIKeyNMBHAVYGJHIPCQ-UHFFFAOYSA-N
XLogP8.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.28
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-fluoro-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one?
The IUPAC name of 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-fluoro-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one (CID 87856704) is 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-fluoro-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one.
What is the SMILES notation for 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-fluoro-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one?
The canonical SMILES for 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-fluoro-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one is CC(F)(OC(F)(F)C(C)(F)OC(F)(F)C(F)(F)C(F)(F)F)C(=O)c1ccc(-c2ccc(Br)s2)s1.
What is the InChIKey of 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-fluoro-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one?
The InChIKey is NMBHAVYGJHIPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF11O3S2/c1-12(19,11(30)9-4-3-7(33-9)8-5-6-10(18)34-8)31-16(26,27)13(2,20)32-17(28,29)14(21,22)15(23,24)25/h3-6H,1-2H3.
What are the key properties of 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-fluoro-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one?
1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-fluoro-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one has a molecular weight of 615.28 g/mol, XLogP of 8.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-fluoro-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one is sourced from PubChem (CID 87856704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).