2-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]propanedioic acid

C11H6F6O4 — CID 87557762

IUPAC2-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)(c1ccccc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H6F6O4/c12-10(13,14)6-4-2-1-3-5(6)9(7(18)19,8(20)21)11(15,16)17/h1-4H,(H,18,19)(H,20,21)
InChIKeyRXENEAJTZFGHEQ-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.67
Rot. Bonds3

About 2-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]propanedioic acid

2-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]propanedioic acid (PubChem CID 87557762) has the molecular formula C11H6F6O4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 2-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]propanedioic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]propanedioic acid
PubChem CID87557762
Molecular FormulaC11H6F6O4
Molecular Weight316.15 g/mol
Exact Mass316.02
IUPAC Name2-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)(c1ccccc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H6F6O4/c12-10(13,14)6-4-2-1-3-5(6)9(7(18)19,8(20)21)11(15,16)17/h1-4H,(H,18,19)(H,20,21)
InChIKeyRXENEAJTZFGHEQ-UHFFFAOYSA-N
XLogP2.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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(alpha,alpha,alpha-Trifluoro-4-tolyl)acetic acid
CID 118342
2,2-Difluoro-2-phenylacetic acid
CID 726153
3-(Trifluoromethyl)benzeneacetic acid
CID 67695
3,3,3-Trifluoro-2-phenylpropanoic acid
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1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic Acid
CID 9167232
3,5-Bis(trifluoromethyl)phenylacetic acid
CID 123587
(2-(trifluoromethyl)phenyl)acetic acid
CID 594597
2,2-Difluoro-2-(4-fluorophenyl)acetic acid
CID 20232318

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]propanedioic acid?
The IUPAC name of 2-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]propanedioic acid (CID 87557762) is 2-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]propanedioic acid.
What is the SMILES notation for 2-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]propanedioic acid?
The canonical SMILES for 2-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]propanedioic acid is O=C(O)C(C(=O)O)(c1ccccc1C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]propanedioic acid?
The InChIKey is RXENEAJTZFGHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F6O4/c12-10(13,14)6-4-2-1-3-5(6)9(7(18)19,8(20)21)11(15,16)17/h1-4H,(H,18,19)(H,20,21).
What are the key properties of 2-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]propanedioic acid?
2-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]propanedioic acid has a molecular weight of 316.15 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]propanedioic acid is sourced from PubChem (CID 87557762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).