2-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]prop-2-enoic acid

C11H8ClF3O3 — CID 166364773

IUPAC2-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]prop-2-enoic acid
SMILESC=C(COc1ccc(Cl)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C11H8ClF3O3/c1-6(10(16)17)5-18-7-2-3-9(12)8(4-7)11(13,14)15/h2-4H,1,5H2,(H,16,17)
InChIKeyOAHMLOXZYSWIIM-UHFFFAOYSA-N
MW280.63 g/mol
LogP3.38
Rot. Bonds4

About 2-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]prop-2-enoic acid

2-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]prop-2-enoic acid (PubChem CID 166364773) has the molecular formula C11H8ClF3O3 and a molecular weight of 280.63 g/mol. Its IUPAC name is 2-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]prop-2-enoic acid
PubChem CID166364773
Molecular FormulaC11H8ClF3O3
Molecular Weight280.63 g/mol
Exact Mass280.01
IUPAC Name2-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]prop-2-enoic acid
SMILESC=C(COc1ccc(Cl)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C11H8ClF3O3/c1-6(10(16)17)5-18-7-2-3-9(12)8(4-7)11(13,14)15/h2-4H,1,5H2,(H,16,17)
InChIKeyOAHMLOXZYSWIIM-UHFFFAOYSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.63
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride
CID 70511499
3-[4-chloro-3-(trifluoromethyl)phenoxy]propan-1-amine
CID 83409125
2-[4-chloro-3-(trifluoromethyl)phenoxy]ethanamine;hydrochloride
CID 168679987
1-chloro-4-[2-(chloromethoxy)ethoxy]-2-(trifluoromethyl)benzene
CID 154320529
2-[(4-phenylphenoxy)methyl]prop-2-enoic acid
CID 13368547
1-O-(4-chloro-3-methylphenyl) 4-O-[4-chloro-3-(trifluoromethyl)phenyl] butanedioate
CID 118592961
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetamide
CID 24534208
[4-chloro-3-(trifluoromethyl)phenyl] 6-oxoheptanoate
CID 118592799
6-O-[4-chloro-3-(trifluoromethyl)phenyl] 1-O-[4-fluoro-3-(trifluoromethyl)phenyl] hexanedioate
CID 118593255
[4-chloro-3-(trifluoromethyl)phenyl] 4-oxopent-2-enoate
CID 123755689
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-(3,4-dimethylphenoxy)acetyl]-methylamino]acetamide
CID 18280045
1-chloro-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]-2-(trifluoromethyl)benzene
CID 58534144

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]prop-2-enoic acid (CID 166364773) is 2-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]prop-2-enoic acid is C=C(COc1ccc(Cl)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]prop-2-enoic acid?
The InChIKey is OAHMLOXZYSWIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3O3/c1-6(10(16)17)5-18-7-2-3-9(12)8(4-7)11(13,14)15/h2-4H,1,5H2,(H,16,17).
What are the key properties of 2-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]prop-2-enoic acid?
2-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]prop-2-enoic acid has a molecular weight of 280.63 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]prop-2-enoic acid is sourced from PubChem (CID 166364773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).