2-[[3-(trifluoromethyl)phenyl]methyl]propanedioic acid

C11H9F3O4 — CID 66519907

IUPAC2-[[3-(trifluoromethyl)phenyl]methyl]propanedioic acid
SMILESO=C(O)C(Cc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C11H9F3O4/c12-11(13,14)7-3-1-2-6(4-7)5-8(9(15)16)10(17)18/h1-4,8H,5H2,(H,15,16)(H,17,18)
InChIKeyXSRNMILKEJWHAP-UHFFFAOYSA-N
MW262.18 g/mol
LogP2.03
Rot. Bonds4

About 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioic acid

2-[[3-(trifluoromethyl)phenyl]methyl]propanedioic acid (PubChem CID 66519907) has the molecular formula C11H9F3O4 and a molecular weight of 262.18 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methyl]propanedioic acid
PubChem CID66519907
Molecular FormulaC11H9F3O4
Molecular Weight262.18 g/mol
Exact Mass262.05
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methyl]propanedioic acid
SMILESO=C(O)C(Cc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C11H9F3O4/c12-11(13,14)7-3-1-2-6(4-7)5-8(9(15)16)10(17)18/h1-4,8H,5H2,(H,15,16)(H,17,18)
InChIKeyXSRNMILKEJWHAP-UHFFFAOYSA-N
XLogP2.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioic acid?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioic acid (CID 66519907) is 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioic acid?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioic acid is O=C(O)C(Cc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioic acid?
The InChIKey is XSRNMILKEJWHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O4/c12-11(13,14)7-3-1-2-6(4-7)5-8(9(15)16)10(17)18/h1-4,8H,5H2,(H,15,16)(H,17,18).
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioic acid?
2-[[3-(trifluoromethyl)phenyl]methyl]propanedioic acid has a molecular weight of 262.18 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioic acid is sourced from PubChem (CID 66519907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).