4-ethoxy-5-fluoro-2-(trifluoromethyl)benzoic acid

C10H8F4O3 — CID 171002908

IUPAC4-ethoxy-5-fluoro-2-(trifluoromethyl)benzoic acid
SMILESCCOc1cc(C(F)(F)F)c(C(=O)O)cc1F
InChIInChI=1S/C10H8F4O3/c1-2-17-8-4-6(10(12,13)14)5(9(15)16)3-7(8)11/h3-4H,2H2,1H3,(H,15,16)
InChIKeyCUGPVMWQMDQVCT-UHFFFAOYSA-N
MW252.16 g/mol
LogP2.94
Rot. Bonds3

About 4-ethoxy-5-fluoro-2-(trifluoromethyl)benzoic acid

4-ethoxy-5-fluoro-2-(trifluoromethyl)benzoic acid (PubChem CID 171002908) has the molecular formula C10H8F4O3 and a molecular weight of 252.16 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-(trifluoromethyl)benzoic acid
PubChem CID171002908
Molecular FormulaC10H8F4O3
Molecular Weight252.16 g/mol
Exact Mass252.04
IUPAC Name4-ethoxy-5-fluoro-2-(trifluoromethyl)benzoic acid
SMILESCCOc1cc(C(F)(F)F)c(C(=O)O)cc1F
InChIInChI=1S/C10H8F4O3/c1-2-17-8-4-6(10(12,13)14)5(9(15)16)3-7(8)11/h3-4H,2H2,1H3,(H,15,16)
InChIKeyCUGPVMWQMDQVCT-UHFFFAOYSA-N
XLogP2.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluoro-4-methoxy-2-(trifluoromethyl)benzoic acid
CID 131330568
2-bromo-4-ethoxy-5-fluorobenzoic acid
CID 126980084
4-ethoxy-5-fluoro-2-(trifluoromethyl)benzaldehyde
CID 166904905
4-bromo-2-ethoxy-5-fluorobenzoic acid
CID 130090927
5-fluoro-4-formyl-2-(trifluoromethyl)benzoic acid
CID 164892479
1,4-diethoxy-2,5-difluorobenzene
CID 58718970
1-[4-amino-5-ethoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171026594
1-(4-ethoxy-5-fluoro-2-iodophenyl)ethanone
CID 131310764
3-ethoxy-2,4,5-trifluorobenzoic acid
CID 10632694
1-[4-(difluoromethoxy)-5-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 171031809
1-(3-ethoxy-4-fluorophenyl)-2,2,2-trifluoroethanone
CID 91656438
4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid
CID 174921515

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-fluoro-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-ethoxy-5-fluoro-2-(trifluoromethyl)benzoic acid (CID 171002908) is 4-ethoxy-5-fluoro-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-ethoxy-5-fluoro-2-(trifluoromethyl)benzoic acid is CCOc1cc(C(F)(F)F)c(C(=O)O)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-(trifluoromethyl)benzoic acid?
The InChIKey is CUGPVMWQMDQVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O3/c1-2-17-8-4-6(10(12,13)14)5(9(15)16)3-7(8)11/h3-4H,2H2,1H3,(H,15,16).
What are the key properties of 4-ethoxy-5-fluoro-2-(trifluoromethyl)benzoic acid?
4-ethoxy-5-fluoro-2-(trifluoromethyl)benzoic acid has a molecular weight of 252.16 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 171002908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).