(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid

C11H8F4O2 — CID 170873034

IUPAC(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(F)ccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C11H8F4O2/c1-6(10(16)17)4-7-5-8(12)2-3-9(7)11(13,14)15/h2-5H,1H3,(H,16,17)/b6-4+
InChIKeySSVMLPXFFLYHBB-GQCTYLIASA-N
MW248.17 g/mol
LogP3.33
Rot. Bonds2

About (E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid

(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid (PubChem CID 170873034) has the molecular formula C11H8F4O2 and a molecular weight of 248.17 g/mol. Its IUPAC name is (E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
PubChem CID170873034
Molecular FormulaC11H8F4O2
Molecular Weight248.17 g/mol
Exact Mass248.05
IUPAC Name(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(F)ccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C11H8F4O2/c1-6(10(16)17)4-7-5-8(12)2-3-9(7)11(13,14)15/h2-5H,1H3,(H,16,17)/b6-4+
InChIKeySSVMLPXFFLYHBB-GQCTYLIASA-N
XLogP3.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid (CID 170873034) is (E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1cc(F)ccc1C(F)(F)F)C(=O)O.
What is the InChIKey of (E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid?
The InChIKey is SSVMLPXFFLYHBB-GQCTYLIASA-N. The full InChI is InChI=1S/C11H8F4O2/c1-6(10(16)17)4-7-5-8(12)2-3-9(7)11(13,14)15/h2-5H,1H3,(H,16,17)/b6-4+.
What are the key properties of (E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid?
(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid has a molecular weight of 248.17 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).