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

C12H8F6O2 — CID 118815133

IUPAC(E)-3-[5-methyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)c(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C12H8F6O2/c1-6-4-7(2-3-9(19)20)10(12(16,17)18)8(5-6)11(13,14)15/h2-5H,1H3,(H,19,20)/b3-2+
InChIKeyFWPPUMXMGMXRGM-NSCUHMNNSA-N
MW298.18 g/mol
LogP4.13
Rot. Bonds2

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

(E)-3-[5-methyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 118815133) has the molecular formula C12H8F6O2 and a molecular weight of 298.18 g/mol. Its IUPAC name is (E)-3-[5-methyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-methyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID118815133
Molecular FormulaC12H8F6O2
Molecular Weight298.18 g/mol
Exact Mass298.04
IUPAC Name(E)-3-[5-methyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)c(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C12H8F6O2/c1-6-4-7(2-3-9(19)20)10(12(16,17)18)8(5-6)11(13,14)15/h2-5H,1H3,(H,19,20)/b3-2+
InChIKeyFWPPUMXMGMXRGM-NSCUHMNNSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 54.13
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

(E)-3-[2-methyl-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 135743264
5-methyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119020616
3-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]prop-2-enoic acid
CID 123409306
(E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118845939
methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 90755043
(E)-3-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 46313359
3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid
CID 73178070
3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 169460692
(E)-3-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000722
(E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 86277682
3-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 75177398
(E)-3-[3-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170999480

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-methyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-methyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid (CID 118815133) is (E)-3-[5-methyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-methyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-methyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)c(C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[5-methyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is FWPPUMXMGMXRGM-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H8F6O2/c1-6-4-7(2-3-9(19)20)10(12(16,17)18)8(5-6)11(13,14)15/h2-5H,1H3,(H,19,20)/b3-2+.
What are the key properties of (E)-3-[5-methyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[5-methyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 298.18 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-methyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 118815133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).