2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)terephthalic acid

C16H4F18O4 — CID 102492751

IUPAC2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)terephthalic acid
SMILESO=C(O)c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)O)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H4F18O4/c17-9(18,11(21,22)13(25,26)15(29,30)31)5-1-3(7(35)36)6(2-4(5)8(37)38)10(19,20)12(23,24)14(27,28)16(32,33)34/h1-2H,(H,35,36)(H,37,38)
InChIKeyQILALZANBSRUAH-UHFFFAOYSA-N
MW602.17 g/mol
LogP6.93
Rot. Bonds8

About 2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)terephthalic acid

2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)terephthalic acid (PubChem CID 102492751) has the molecular formula C16H4F18O4 and a molecular weight of 602.17 g/mol. Its IUPAC name is 2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)terephthalic acid.

Molecular Properties

Compound Name2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)terephthalic acid
PubChem CID102492751
Molecular FormulaC16H4F18O4
Molecular Weight602.17 g/mol
Exact Mass601.98
IUPAC Name2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)terephthalic acid
SMILESO=C(O)c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)O)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H4F18O4/c17-9(18,11(21,22)13(25,26)15(29,30)31)5-1-3(7(35)36)6(2-4(5)8(37)38)10(19,20)12(23,24)14(27,28)16(32,33)34/h1-2H,(H,35,36)(H,37,38)
InChIKeyQILALZANBSRUAH-UHFFFAOYSA-N
XLogP6.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.17
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)terephthalic acid?
The IUPAC name of 2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)terephthalic acid (CID 102492751) is 2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)terephthalic acid.
What is the SMILES notation for 2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)terephthalic acid?
The canonical SMILES for 2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)terephthalic acid is O=C(O)c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)O)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)terephthalic acid?
The InChIKey is QILALZANBSRUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4F18O4/c17-9(18,11(21,22)13(25,26)15(29,30)31)5-1-3(7(35)36)6(2-4(5)8(37)38)10(19,20)12(23,24)14(27,28)16(32,33)34/h1-2H,(H,35,36)(H,37,38).
What are the key properties of 2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)terephthalic acid?
2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)terephthalic acid has a molecular weight of 602.17 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)terephthalic acid is sourced from PubChem (CID 102492751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).