bis(carbon dioxide);4-(1,1,1-trifluoro-2-phenylpropan-2-yl)phthalic acid

C19H13F3O8 — CID 159105724

IUPACbis(carbon dioxide);4-(1,1,1-trifluoro-2-phenylpropan-2-yl)phthalic acid
SMILESCC(c1ccccc1)(c1ccc(C(=O)O)c(C(=O)O)c1)C(F)(F)F.O=C=O.O=C=O
InChIInChI=1S/C17H13F3O4.2CO2/c1-16(17(18,19)20,10-5-3-2-4-6-10)11-7-8-12(14(21)22)13(9-11)15(23)24;2*2-1-3/h2-9H,1H3,(H,21,22)(H,23,24);;
InChIKeyKDVYAANYUGHGJA-UHFFFAOYSA-N
MW426.30 g/mol
LogP2.78
Rot. Bonds4

About bis(carbon dioxide);4-(1,1,1-trifluoro-2-phenylpropan-2-yl)phthalic acid

bis(carbon dioxide);4-(1,1,1-trifluoro-2-phenylpropan-2-yl)phthalic acid (PubChem CID 159105724) has the molecular formula C19H13F3O8 and a molecular weight of 426.30 g/mol. Its IUPAC name is bis(carbon dioxide);4-(1,1,1-trifluoro-2-phenylpropan-2-yl)phthalic acid.

Molecular Properties

Compound Namebis(carbon dioxide);4-(1,1,1-trifluoro-2-phenylpropan-2-yl)phthalic acid
PubChem CID159105724
Molecular FormulaC19H13F3O8
Molecular Weight426.30 g/mol
Exact Mass426.06
IUPAC Namebis(carbon dioxide);4-(1,1,1-trifluoro-2-phenylpropan-2-yl)phthalic acid
SMILESCC(c1ccccc1)(c1ccc(C(=O)O)c(C(=O)O)c1)C(F)(F)F.O=C=O.O=C=O
InChIInChI=1S/C17H13F3O4.2CO2/c1-16(17(18,19)20,10-5-3-2-4-6-10)11-7-8-12(14(21)22)13(9-11)15(23)24;2*2-1-3/h2-9H,1H3,(H,21,22)(H,23,24);;
InChIKeyKDVYAANYUGHGJA-UHFFFAOYSA-N
XLogP2.78
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 23501976
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CID 118000585
2-benzoyl-4-tert-butylbenzoic acid
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4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]phthalic acid
CID 141070674
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-formylbenzoic acid
CID 163488351
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
4-(1,1-diphenyldecyl)phthalic acid
CID 151631540
4-tert-butyl-2-(2-chlorobenzoyl)benzoic acid
CID 7730192
2-[2-hydroxy-4-(trifluoromethyl)benzoyl]benzoic acid
CID 171830769
5-(2-fluoropropan-2-yl)-2-methylbenzoic acid
CID 84666856
4-benzoylphthalic acid;bis(carbon dioxide)
CID 159894307
4-[1-amino-2-(3,4-dicarboxyphenyl)-1-(difluoroamino)-1,3,3,3-tetrafluoropropan-2-yl]phthalic acid;hydride
CID 159602146

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);4-(1,1,1-trifluoro-2-phenylpropan-2-yl)phthalic acid?
The IUPAC name of bis(carbon dioxide);4-(1,1,1-trifluoro-2-phenylpropan-2-yl)phthalic acid (CID 159105724) is bis(carbon dioxide);4-(1,1,1-trifluoro-2-phenylpropan-2-yl)phthalic acid.
What is the SMILES notation for bis(carbon dioxide);4-(1,1,1-trifluoro-2-phenylpropan-2-yl)phthalic acid?
The canonical SMILES for bis(carbon dioxide);4-(1,1,1-trifluoro-2-phenylpropan-2-yl)phthalic acid is CC(c1ccccc1)(c1ccc(C(=O)O)c(C(=O)O)c1)C(F)(F)F.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);4-(1,1,1-trifluoro-2-phenylpropan-2-yl)phthalic acid?
The InChIKey is KDVYAANYUGHGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O4.2CO2/c1-16(17(18,19)20,10-5-3-2-4-6-10)11-7-8-12(14(21)22)13(9-11)15(23)24;2*2-1-3/h2-9H,1H3,(H,21,22)(H,23,24);;.
What are the key properties of bis(carbon dioxide);4-(1,1,1-trifluoro-2-phenylpropan-2-yl)phthalic acid?
bis(carbon dioxide);4-(1,1,1-trifluoro-2-phenylpropan-2-yl)phthalic acid has a molecular weight of 426.30 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);4-(1,1,1-trifluoro-2-phenylpropan-2-yl)phthalic acid is sourced from PubChem (CID 159105724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).