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

C12H8F6O2 — CID 135743264

IUPAC(E)-3-[2-methyl-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H8F6O2/c1-6-7(2-3-10(19)20)4-8(11(13,14)15)5-9(6)12(16,17)18/h2-5H,1H3,(H,19,20)/b3-2+
InChIKeyHZIPLXKDFQSMON-NSCUHMNNSA-N
MW298.18 g/mol
LogP4.13
Rot. Bonds2

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

(E)-3-[2-methyl-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 135743264) has the molecular formula C12H8F6O2 and a molecular weight of 298.18 g/mol. Its IUPAC name is (E)-3-[2-methyl-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-methyl-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID135743264
Molecular FormulaC12H8F6O2
Molecular Weight298.18 g/mol
Exact Mass298.04
IUPAC Name(E)-3-[2-methyl-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H8F6O2/c1-6-7(2-3-10(19)20)4-8(11(13,14)15)5-9(6)12(16,17)18/h2-5H,1H3,(H,19,20)/b3-2+
InChIKeyHZIPLXKDFQSMON-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

3-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]prop-2-enoic acid
CID 123409306
(E)-3-[5-methyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118815133
(E)-3-[2-bromo-3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000123
(E)-3-[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000180
2-methyl-3,5-bis(trifluoromethyl)benzoic acid
CID 53430558
(E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118845939
bis[2-methyl-3,5-bis(trifluoromethyl)phenyl]methanone
CID 139698506
(Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one
CID 177494355
(E)-3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171028857
3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 169461005
(E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 86277682
(E)-3-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000722

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methyl-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-methyl-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid (CID 135743264) is (E)-3-[2-methyl-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-methyl-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-methyl-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid is Cc1c(/C=C/C(=O)O)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (E)-3-[2-methyl-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is HZIPLXKDFQSMON-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H8F6O2/c1-6-7(2-3-10(19)20)4-8(11(13,14)15)5-9(6)12(16,17)18/h2-5H,1H3,(H,19,20)/b3-2+.
What are the key properties of (E)-3-[2-methyl-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[2-methyl-3,5-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-[2-methyl-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 135743264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).