1-(4-bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one

C15H4BrF17O3 — CID 12753958

IUPAC1-(4-bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one
SMILESO=C(c1ccc(Br)cc1)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H4BrF17O3/c16-6-3-1-5(2-4-6)7(34)8(17,11(21,22)23)35-15(32,33)10(20,13(27,28)29)36-14(30,31)9(18,19)12(24,25)26/h1-4H
InChIKeyZZUHWLUVQQXPAI-UHFFFAOYSA-N
MW635.06 g/mol
LogP7.50
Rot. Bonds8

About 1-(4-bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one

1-(4-bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one (PubChem CID 12753958) has the molecular formula C15H4BrF17O3 and a molecular weight of 635.06 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one
PubChem CID12753958
Molecular FormulaC15H4BrF17O3
Molecular Weight635.06 g/mol
Exact Mass633.91
IUPAC Name1-(4-bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one
SMILESO=C(c1ccc(Br)cc1)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H4BrF17O3/c16-6-3-1-5(2-4-6)7(34)8(17,11(21,22)23)35-15(32,33)10(20,13(27,28)29)36-14(30,31)9(18,19)12(24,25)26/h1-4H
InChIKeyZZUHWLUVQQXPAI-UHFFFAOYSA-N
XLogP7.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.06
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one (CID 12753958) is 1-(4-bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one is O=C(c1ccc(Br)cc1)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(4-bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one?
The InChIKey is ZZUHWLUVQQXPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H4BrF17O3/c16-6-3-1-5(2-4-6)7(34)8(17,11(21,22)23)35-15(32,33)10(20,13(27,28)29)36-14(30,31)9(18,19)12(24,25)26/h1-4H.
What are the key properties of 1-(4-bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one?
1-(4-bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one has a molecular weight of 635.06 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one is sourced from PubChem (CID 12753958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).