2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid

C12H11F3O4 — CID 23035279

IUPAC2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
SMILESC=CCOc1ccc(OCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C12H11F3O4/c1-2-5-18-10-4-3-8(6-9(10)11(16)17)19-7-12(13,14)15/h2-4,6H,1,5,7H2,(H,16,17)
InChIKeyNREHTDJAWDUQST-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.89
Rot. Bonds6

About 2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid

2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid (PubChem CID 23035279) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is 2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid.

Molecular Properties

Compound Name2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
PubChem CID23035279
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Name2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
SMILESC=CCOc1ccc(OCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C12H11F3O4/c1-2-5-18-10-4-3-8(6-9(10)11(16)17)19-7-12(13,14)15/h2-4,6H,1,5,7H2,(H,16,17)
InChIKeyNREHTDJAWDUQST-UHFFFAOYSA-N
XLogP2.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035342
5-fluoro-2-prop-2-enoxybenzoic acid
CID 63674181
2,5-bis(2,2,2-tribromoethoxy)benzoic acid
CID 23054238
2-amino-5-prop-2-enoxybenzoic acid
CID 57155191
5-(4-fluorophenyl)-2-prop-2-enoxybenzoic acid
CID 21416446
1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone
CID 12050208
4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid
CID 174467591
2-prop-2-enoxy-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 30829879
benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
CID 23390398
3-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid
CID 119177343
2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid
CID 107540612
methane;N-propan-2-yl-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 158681446

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid?
The IUPAC name of 2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid (CID 23035279) is 2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid.
What is the SMILES notation for 2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid?
The canonical SMILES for 2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid is C=CCOc1ccc(OCC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid?
The InChIKey is NREHTDJAWDUQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4/c1-2-5-18-10-4-3-8(6-9(10)11(16)17)19-7-12(13,14)15/h2-4,6H,1,5,7H2,(H,16,17).
What are the key properties of 2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid?
2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid has a molecular weight of 276.21 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid is sourced from PubChem (CID 23035279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).