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

C10H6F4O2 — CID 2737580

IUPAC3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C10H6F4O2/c11-8-3-2-7(10(12,13)14)5-6(8)1-4-9(15)16/h1-5H,(H,15,16)
InChIKeyAUPRFUNTWIUZEA-UHFFFAOYSA-N
MW234.15 g/mol
LogP2.94
Rot. Bonds2

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

3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 2737580) has the molecular formula C10H6F4O2 and a molecular weight of 234.15 g/mol. Its IUPAC name is 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID2737580
Molecular FormulaC10H6F4O2
Molecular Weight234.15 g/mol
Exact Mass234.03
IUPAC Name3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C10H6F4O2/c11-8-3-2-7(10(12,13)14)5-6(8)1-4-9(15)16/h1-5H,(H,15,16)
InChIKeyAUPRFUNTWIUZEA-UHFFFAOYSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.15
LogP ≤ 52.94
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 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 2737580) is 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is AUPRFUNTWIUZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F4O2/c11-8-3-2-7(10(12,13)14)5-6(8)1-4-9(15)16/h1-5H,(H,15,16).
What are the key properties of 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 234.15 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 2737580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).