2-(1,1,2,2,3,3,3-heptafluoropropyl)benzene-1,3-dicarboxylic acid

C11H5F7O4 — CID 154265590

IUPAC2-(1,1,2,2,3,3,3-heptafluoropropyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H5F7O4/c12-9(13,10(14,15)11(16,17)18)6-4(7(19)20)2-1-3-5(6)8(21)22/h1-3H,(H,19,20)(H,21,22)
InChIKeyMUMKWMGYGRUXMA-UHFFFAOYSA-N
MW334.14 g/mol
LogP3.37
Rot. Bonds4

About 2-(1,1,2,2,3,3,3-heptafluoropropyl)benzene-1,3-dicarboxylic acid

2-(1,1,2,2,3,3,3-heptafluoropropyl)benzene-1,3-dicarboxylic acid (PubChem CID 154265590) has the molecular formula C11H5F7O4 and a molecular weight of 334.14 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,3-heptafluoropropyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,3-heptafluoropropyl)benzene-1,3-dicarboxylic acid
PubChem CID154265590
Molecular FormulaC11H5F7O4
Molecular Weight334.14 g/mol
Exact Mass334.01
IUPAC Name2-(1,1,2,2,3,3,3-heptafluoropropyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H5F7O4/c12-9(13,10(14,15)11(16,17)18)6-4(7(19)20)2-1-3-5(6)8(21)22/h1-3H,(H,19,20)(H,21,22)
InChIKeyMUMKWMGYGRUXMA-UHFFFAOYSA-N
XLogP3.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 53.37
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

2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoic acid
CID 22465882
3-[2-[3-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzoic acid
CID 139971127
3-chloro-2-(2-fluoropropan-2-yl)benzoic acid
CID 84682261
2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)terephthalic acid
CID 102492751
2,3-ditert-butylbenzoic acid
CID 19875149
4,5,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzene-1,3-dicarboxylic acid
CID 87229395
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
2,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)terephthalic acid
CID 87351961
2-(2,2,3,3,3-pentafluoropropyl)benzoic acid
CID 71772649
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)benzene-1,3-dicarboxylic acid (CID 154265590) is 2-(1,1,2,2,3,3,3-heptafluoropropyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(1,1,2,2,3,3,3-heptafluoropropyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(1,1,2,2,3,3,3-heptafluoropropyl)benzene-1,3-dicarboxylic acid is O=C(O)c1cccc(C(=O)O)c1C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,3,3,3-heptafluoropropyl)benzene-1,3-dicarboxylic acid?
The InChIKey is MUMKWMGYGRUXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F7O4/c12-9(13,10(14,15)11(16,17)18)6-4(7(19)20)2-1-3-5(6)8(21)22/h1-3H,(H,19,20)(H,21,22).
What are the key properties of 2-(1,1,2,2,3,3,3-heptafluoropropyl)benzene-1,3-dicarboxylic acid?
2-(1,1,2,2,3,3,3-heptafluoropropyl)benzene-1,3-dicarboxylic acid has a molecular weight of 334.14 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,3-heptafluoropropyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 154265590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).