5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene-1,3-dicarbonyl chloride

C16H3Cl2F17O2 — CID 101055893

IUPAC5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene-1,3-dicarbonyl chloride
SMILESO=C(Cl)c1cc(C(=O)Cl)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C16H3Cl2F17O2/c17-7(36)4-1-5(8(18)37)3-6(2-4)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)35/h1-3H
InChIKeyQEZAJKMZDMPBOQ-UHFFFAOYSA-N
MW621.07 g/mol
LogP7.91
Rot. Bonds9

About 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene-1,3-dicarbonyl chloride

5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene-1,3-dicarbonyl chloride (PubChem CID 101055893) has the molecular formula C16H3Cl2F17O2 and a molecular weight of 621.07 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene-1,3-dicarbonyl chloride.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene-1,3-dicarbonyl chloride
PubChem CID101055893
Molecular FormulaC16H3Cl2F17O2
Molecular Weight621.07 g/mol
Exact Mass619.92
IUPAC Name5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene-1,3-dicarbonyl chloride
SMILESO=C(Cl)c1cc(C(=O)Cl)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C16H3Cl2F17O2/c17-7(36)4-1-5(8(18)37)3-6(2-4)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)35/h1-3H
InChIKeyQEZAJKMZDMPBOQ-UHFFFAOYSA-N
XLogP7.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.07
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 16657962
1,1,1,3,3,3-hexafluoro-2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
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3-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzoyl chloride
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1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene
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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene-1,3-dicarbonyl chloride?
The IUPAC name of 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene-1,3-dicarbonyl chloride (CID 101055893) is 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene-1,3-dicarbonyl chloride.
What is the SMILES notation for 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene-1,3-dicarbonyl chloride?
The canonical SMILES for 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene-1,3-dicarbonyl chloride is O=C(Cl)c1cc(C(=O)Cl)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene-1,3-dicarbonyl chloride?
The InChIKey is QEZAJKMZDMPBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H3Cl2F17O2/c17-7(36)4-1-5(8(18)37)3-6(2-4)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)35/h1-3H.
What are the key properties of 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene-1,3-dicarbonyl chloride?
5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene-1,3-dicarbonyl chloride has a molecular weight of 621.07 g/mol, XLogP of 7.91, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene-1,3-dicarbonyl chloride is sourced from PubChem (CID 101055893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).