2-[5-fluoro-2-(trifluoromethyl)phenyl]propanedioate

C10H4F4O4-2 — CID 154452747

IUPAC2-[5-fluoro-2-(trifluoromethyl)phenyl]propanedioate
SMILESO=C([O-])C(C(=O)[O-])c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C10H6F4O4/c11-4-1-2-6(10(12,13)14)5(3-4)7(8(15)16)9(17)18/h1-3,7H,(H,15,16)(H,17,18)/p-2
InChIKeyQSXKTACOTQJSLW-UHFFFAOYSA-L
MW264.13 g/mol
LogP-0.57
Rot. Bonds3

About 2-[5-fluoro-2-(trifluoromethyl)phenyl]propanedioate

2-[5-fluoro-2-(trifluoromethyl)phenyl]propanedioate (PubChem CID 154452747) has the molecular formula C10H4F4O4-2 and a molecular weight of 264.13 g/mol. Its IUPAC name is 2-[5-fluoro-2-(trifluoromethyl)phenyl]propanedioate.

Molecular Properties

Compound Name2-[5-fluoro-2-(trifluoromethyl)phenyl]propanedioate
PubChem CID154452747
Molecular FormulaC10H4F4O4-2
Molecular Weight264.13 g/mol
Exact Mass264.01
IUPAC Name2-[5-fluoro-2-(trifluoromethyl)phenyl]propanedioate
SMILESO=C([O-])C(C(=O)[O-])c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C10H6F4O4/c11-4-1-2-6(10(12,13)14)5(3-4)7(8(15)16)9(17)18/h1-3,7H,(H,15,16)(H,17,18)/p-2
InChIKeyQSXKTACOTQJSLW-UHFFFAOYSA-L
XLogP-0.57
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.13
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-1-amino-1-[5-fluoro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 131490477
(1R,2S)-1-amino-1-[5-fluoro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 131252530
2-(dichloromethyl)-4-fluoro-1-(trifluoromethyl)benzene
CID 11230374
(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 7019569
(1R,2S)-1-amino-1-[5-fluoro-2-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171263834
(2S,3S)-3-amino-1,1,1-trifluoro-3-[5-fluoro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 171269524
methyl (3R)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate
CID 171249410
ethyl (3R)-3-amino-2-fluoro-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate
CID 171242699
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
ethyl (3R)-3-amino-2-fluoro-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242700
methyl (3S)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171249413
2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
CID 68716892

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(trifluoromethyl)phenyl]propanedioate?
The IUPAC name of 2-[5-fluoro-2-(trifluoromethyl)phenyl]propanedioate (CID 154452747) is 2-[5-fluoro-2-(trifluoromethyl)phenyl]propanedioate.
What is the SMILES notation for 2-[5-fluoro-2-(trifluoromethyl)phenyl]propanedioate?
The canonical SMILES for 2-[5-fluoro-2-(trifluoromethyl)phenyl]propanedioate is O=C([O-])C(C(=O)[O-])c1cc(F)ccc1C(F)(F)F.
What is the InChIKey of 2-[5-fluoro-2-(trifluoromethyl)phenyl]propanedioate?
The InChIKey is QSXKTACOTQJSLW-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H6F4O4/c11-4-1-2-6(10(12,13)14)5(3-4)7(8(15)16)9(17)18/h1-3,7H,(H,15,16)(H,17,18)/p-2.
What are the key properties of 2-[5-fluoro-2-(trifluoromethyl)phenyl]propanedioate?
2-[5-fluoro-2-(trifluoromethyl)phenyl]propanedioate has a molecular weight of 264.13 g/mol, XLogP of -0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(trifluoromethyl)phenyl]propanedioate is sourced from PubChem (CID 154452747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).