(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid

C11H6F6O2 — CID 2063615

IUPAC(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H6F6O2/c12-10(13,14)7-3-6(1-2-9(18)19)4-8(5-7)11(15,16)17/h1-5H,(H,18,19)/b2-1+
InChIKeyIZKCKOPHMWHBHR-OWOJBTEDSA-N
MW284.16 g/mol
LogP3.82
Rot. Bonds2

About (E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 2063615) has the molecular formula C11H6F6O2 and a molecular weight of 284.16 g/mol. Its IUPAC name is (E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID2063615
Molecular FormulaC11H6F6O2
Molecular Weight284.16 g/mol
Exact Mass284.03
IUPAC Name(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H6F6O2/c12-10(13,14)7-3-6(1-2-9(18)19)4-8(5-7)11(15,16)17/h1-5H,(H,18,19)/b2-1+
InChIKeyIZKCKOPHMWHBHR-OWOJBTEDSA-N
XLogP3.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 53.82
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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Related Compounds

Cinnamic Acid
CID 444539
2-Propenoic acid, 3-phenyl-
CID 8784
cis-Cinnamic acid
CID 5372954
1,4-Phenylenediacrylic acid
CID 759280
(E)-Cinnamate
CID 5957728
4-Fluorocinnamic acid
CID 1530234
alpha-Methylcinnamic acid
CID 637817
m-(Trifluoromethyl)cinnamic acid
CID 719451
alpha-Fluorocinnamic acid
CID 1550911
2-Fluorocinnamic acid
CID 735833
4-Methylcinnamic Acid
CID 731767
2,3,4,5,6-Pentafluorocinnamic acid
CID 1796494

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid (CID 2063615) is (E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is IZKCKOPHMWHBHR-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H6F6O2/c12-10(13,14)7-3-6(1-2-9(18)19)4-8(5-7)11(15,16)17/h1-5H,(H,18,19)/b2-1+.
What are the key properties of (E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 284.16 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 2063615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).