(E)-2-fluoro-3-(2,4,6-trimethylphenyl)prop-2-enoic acid

C12H13FO2 — CID 131609027

IUPAC(E)-2-fluoro-3-(2,4,6-trimethylphenyl)prop-2-enoic acid
SMILESCc1cc(C)c(/C=C(/F)C(=O)O)c(C)c1
InChIInChI=1S/C12H13FO2/c1-7-4-8(2)10(9(3)5-7)6-11(13)12(14)15/h4-6H,1-3H3,(H,14,15)/b11-6+
InChIKeyWTJKDJPKRDGPCB-IZZDOVSWSA-N
MW208.23 g/mol
LogP3.01
Rot. Bonds2

About (E)-2-fluoro-3-(2,4,6-trimethylphenyl)prop-2-enoic acid

(E)-2-fluoro-3-(2,4,6-trimethylphenyl)prop-2-enoic acid (PubChem CID 131609027) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is (E)-2-fluoro-3-(2,4,6-trimethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-fluoro-3-(2,4,6-trimethylphenyl)prop-2-enoic acid
PubChem CID131609027
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Name(E)-2-fluoro-3-(2,4,6-trimethylphenyl)prop-2-enoic acid
SMILESCc1cc(C)c(/C=C(/F)C(=O)O)c(C)c1
InChIInChI=1S/C12H13FO2/c1-7-4-8(2)10(9(3)5-7)6-11(13)12(14)15/h4-6H,1-3H3,(H,14,15)/b11-6+
InChIKeyWTJKDJPKRDGPCB-IZZDOVSWSA-N
XLogP3.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 53.01
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

2-fluoro-3-(4-methylphenyl)prop-2-enoic acid
CID 54302276
(Z)-1,2-bis(2,4,6-trimethylphenyl)ethenol
CID 14636851
1,2-bis(2,4,6-trimethylphenyl)ethenol
CID 159845786
(E)-2-methyl-3-(2,4,6-trimethylphenyl)prop-2-enoate
CID 23064646
(Z)-2-fluoro-3-(2,3,6-trichlorophenyl)prop-2-enoic acid
CID 79726038
2-methyl-3-(2,4,6-trimethylphenyl)prop-2-en-1-ol
CID 79334687
(Z)-3-hydroxy-2-(2,4,6-trimethylphenyl)but-2-enoic acid
CID 54716620
2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid
CID 79726569
3-(3,5-dichlorophenyl)-2-fluoroprop-2-enoic acid
CID 79726921
CID 174550209
CID 174550209
2,4,6-trihydroxybenzaldehyde;2,4,6-trimethylbenzaldehyde
CID 159352487
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444

Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-3-(2,4,6-trimethylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-fluoro-3-(2,4,6-trimethylphenyl)prop-2-enoic acid (CID 131609027) is (E)-2-fluoro-3-(2,4,6-trimethylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-fluoro-3-(2,4,6-trimethylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-fluoro-3-(2,4,6-trimethylphenyl)prop-2-enoic acid is Cc1cc(C)c(/C=C(/F)C(=O)O)c(C)c1.
What is the InChIKey of (E)-2-fluoro-3-(2,4,6-trimethylphenyl)prop-2-enoic acid?
The InChIKey is WTJKDJPKRDGPCB-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H13FO2/c1-7-4-8(2)10(9(3)5-7)6-11(13)12(14)15/h4-6H,1-3H3,(H,14,15)/b11-6+.
What are the key properties of (E)-2-fluoro-3-(2,4,6-trimethylphenyl)prop-2-enoic acid?
(E)-2-fluoro-3-(2,4,6-trimethylphenyl)prop-2-enoic acid has a molecular weight of 208.23 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-3-(2,4,6-trimethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 131609027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).