2,3,4,5,6-Pentafluorocinnamic acid

C9H3F5O2 — CID 1796494

IUPAC(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid
SMILESC(=C/C(=O)O)\C1=C(C(=C(C(=C1F)F)F)F)F
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)/b2-1+
InChIKeyIUUKDBLGVZISGW-OWOJBTEDSA-N
MW238.11 g/mol
LogP2.40
Rot. Bonds2

About 2,3,4,5,6-Pentafluorocinnamic acid

2,3,4,5,6-Pentafluorocinnamic acid (PubChem CID 1796494) has the molecular formula C9H3F5O2 and a molecular weight of 238.11 g/mol. Its IUPAC name is (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2,3,4,5,6-Pentafluorocinnamic acid
PubChem CID1796494
Molecular FormulaC9H3F5O2
Molecular Weight238.11 g/mol
Exact Mass238.01
IUPAC Name(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid
SMILESC(=C/C(=O)O)\C1=C(C(=C(C(=C1F)F)F)F)F
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)/b2-1+
InChIKeyIUUKDBLGVZISGW-OWOJBTEDSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity280

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.11
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

Cinnamic Acid
CID 444539
cis-Cinnamic acid
CID 5372954
2-Propenoic acid, 3-phenyl-
CID 8784
beta-Styrylacrylic acid
CID 1549512
4-Fluorocinnamic acid
CID 1530234
m-(Trifluoromethyl)cinnamic acid
CID 719451
alpha-Fluorocinnamic acid
CID 1550911
2-Fluorocinnamic acid
CID 735833
(2E)-3-(2,3-difluorophenyl)prop-2-enoic acid
CID 5702854
4-(Trifluoromethyl)cinnamic acid
CID 688070
5-Phenyl-2,4-pentadienoic acid
CID 73777
(2E,4E)-5-Phenyl-2,4-pentadienoic Acid
CID 1549508

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-Pentafluorocinnamic acid?
The IUPAC name of 2,3,4,5,6-Pentafluorocinnamic acid (CID 1796494) is (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid.
What is the SMILES notation for 2,3,4,5,6-Pentafluorocinnamic acid?
The canonical SMILES for 2,3,4,5,6-Pentafluorocinnamic acid is C(=C/C(=O)O)\C1=C(C(=C(C(=C1F)F)F)F)F.
What is the InChIKey of 2,3,4,5,6-Pentafluorocinnamic acid?
The InChIKey is IUUKDBLGVZISGW-OWOJBTEDSA-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)/b2-1+.
What are the key properties of 2,3,4,5,6-Pentafluorocinnamic acid?
2,3,4,5,6-Pentafluorocinnamic acid has a molecular weight of 238.11 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-Pentafluorocinnamic acid is sourced from PubChem (CID 1796494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).