3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid

C9H3F5O2 — CID 522435

IUPAC3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H3F5O2/c10-5-3(1-2-4(15)16)6(11)8(13)9(14)7(5)12/h1-2H,(H,15,16)
InChIKeyIUUKDBLGVZISGW-UHFFFAOYSA-N
MW238.11 g/mol
LogP2.48
Rot. Bonds2

About 3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid

3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid (PubChem CID 522435) has the molecular formula C9H3F5O2 and a molecular weight of 238.11 g/mol. Its IUPAC name is 3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid
PubChem CID522435
Molecular FormulaC9H3F5O2
Molecular Weight238.11 g/mol
Exact Mass238.01
IUPAC Name3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H3F5O2/c10-5-3(1-2-4(15)16)6(11)8(13)9(14)7(5)12/h1-2H,(H,15,16)
InChIKeyIUUKDBLGVZISGW-UHFFFAOYSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.11
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid?
The IUPAC name of 3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid (CID 522435) is 3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid is O=C(O)C=Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid?
The InChIKey is IUUKDBLGVZISGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F5O2/c10-5-3(1-2-4(15)16)6(11)8(13)9(14)7(5)12/h1-2H,(H,15,16).
What are the key properties of 3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid?
3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid has a molecular weight of 238.11 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 522435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).