4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phthalic acid

C11H6F6O4 — CID 23501976

IUPAC4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phthalic acid
SMILESO=C(O)c1ccc(C(F)(C(F)F)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C11H6F6O4/c12-9(13)10(14,11(15,16)17)4-1-2-5(7(18)19)6(3-4)8(20)21/h1-3,9H,(H,18,19)(H,20,21)
InChIKeyKGQGFYHSZPZMEQ-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.08
Rot. Bonds4

About 4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phthalic acid

4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phthalic acid (PubChem CID 23501976) has the molecular formula C11H6F6O4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phthalic acid.

Molecular Properties

Compound Name4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phthalic acid
PubChem CID23501976
Molecular FormulaC11H6F6O4
Molecular Weight316.15 g/mol
Exact Mass316.02
IUPAC Name4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phthalic acid
SMILESO=C(O)c1ccc(C(F)(C(F)F)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C11H6F6O4/c12-9(13)10(14,11(15,16)17)4-1-2-5(7(18)19)6(3-4)8(20)21/h1-3,9H,(H,18,19)(H,20,21)
InChIKeyKGQGFYHSZPZMEQ-UHFFFAOYSA-N
XLogP3.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid
CID 118000585
bis(carbon dioxide);4-(1,1,1-trifluoro-2-phenylpropan-2-yl)phthalic acid
CID 159105724
4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]phthalic acid
CID 141070674
4-(1,1,1,2,3,3-hexafluoropropan-2-yl)-1,2-dimethylbenzene
CID 87608464
4-[1-amino-2-(3,4-dicarboxyphenyl)-1-(difluoroamino)-1,3,3,3-tetrafluoropropan-2-yl]phthalic acid;hydride
CID 159602146
4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid
CID 22908511
2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 167162361
2-[2-hydroxy-4-(trifluoromethyl)benzoyl]benzoic acid
CID 171830769
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
4-(trifluoromethylsulfonyloxy)phthalic acid
CID 87855598
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
5-(2-fluoropropan-2-yl)-2-methylbenzoic acid
CID 84666856

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phthalic acid?
The IUPAC name of 4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phthalic acid (CID 23501976) is 4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phthalic acid.
What is the SMILES notation for 4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phthalic acid?
The canonical SMILES for 4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phthalic acid is O=C(O)c1ccc(C(F)(C(F)F)C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phthalic acid?
The InChIKey is KGQGFYHSZPZMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F6O4/c12-9(13)10(14,11(15,16)17)4-1-2-5(7(18)19)6(3-4)8(20)21/h1-3,9H,(H,18,19)(H,20,21).
What are the key properties of 4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phthalic acid?
4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phthalic acid has a molecular weight of 316.15 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phthalic acid is sourced from PubChem (CID 23501976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).