2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid

C11H8ClF3O4 — CID 170895454

IUPAC2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid
SMILESO=C(O)C(Cc1cc(C(F)(F)F)ccc1Cl)C(=O)O
InChIInChI=1S/C11H8ClF3O4/c12-8-2-1-6(11(13,14)15)3-5(8)4-7(9(16)17)10(18)19/h1-3,7H,4H2,(H,16,17)(H,18,19)
InChIKeyGXHMGWPMYNEHKK-UHFFFAOYSA-N
MW296.63 g/mol
LogP2.69
Rot. Bonds4

About 2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid

2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid (PubChem CID 170895454) has the molecular formula C11H8ClF3O4 and a molecular weight of 296.63 g/mol. Its IUPAC name is 2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid
PubChem CID170895454
Molecular FormulaC11H8ClF3O4
Molecular Weight296.63 g/mol
Exact Mass296.01
IUPAC Name2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid
SMILESO=C(O)C(Cc1cc(C(F)(F)F)ccc1Cl)C(=O)O
InChIInChI=1S/C11H8ClF3O4/c12-8-2-1-6(11(13,14)15)3-5(8)4-7(9(16)17)10(18)19/h1-3,7H,4H2,(H,16,17)(H,18,19)
InChIKeyGXHMGWPMYNEHKK-UHFFFAOYSA-N
XLogP2.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.63
LogP ≤ 52.69
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-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid?
The IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid (CID 170895454) is 2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid?
The canonical SMILES for 2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid is O=C(O)C(Cc1cc(C(F)(F)F)ccc1Cl)C(=O)O.
What is the InChIKey of 2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid?
The InChIKey is GXHMGWPMYNEHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3O4/c12-8-2-1-6(11(13,14)15)3-5(8)4-7(9(16)17)10(18)19/h1-3,7H,4H2,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid?
2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid has a molecular weight of 296.63 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid is sourced from PubChem (CID 170895454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).