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

C17H14ClF3O3 — CID 155146121

IUPAC3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-ethylbenzoic acid
SMILESCCc1c(COc2ccc(C(F)(F)F)cc2Cl)cccc1C(=O)O
InChIInChI=1S/C17H14ClF3O3/c1-2-12-10(4-3-5-13(12)16(22)23)9-24-15-7-6-11(8-14(15)18)17(19,20)21/h3-8H,2,9H2,1H3,(H,22,23)
InChIKeyIFJOEELDHHWCIY-UHFFFAOYSA-N
MW358.74 g/mol
LogP5.20
Rot. Bonds5

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

3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-ethylbenzoic acid (PubChem CID 155146121) has the molecular formula C17H14ClF3O3 and a molecular weight of 358.74 g/mol. Its IUPAC name is 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-ethylbenzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-ethylbenzoic acid
PubChem CID155146121
Molecular FormulaC17H14ClF3O3
Molecular Weight358.74 g/mol
Exact Mass358.06
IUPAC Name3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-ethylbenzoic acid
SMILESCCc1c(COc2ccc(C(F)(F)F)cc2Cl)cccc1C(=O)O
InChIInChI=1S/C17H14ClF3O3/c1-2-12-10(4-3-5-13(12)16(22)23)9-24-15-7-6-11(8-14(15)18)17(19,20)21/h3-8H,2,9H2,1H3,(H,22,23)
InChIKeyIFJOEELDHHWCIY-UHFFFAOYSA-N
XLogP5.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.74
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-ethylbenzoic acid?
The IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-ethylbenzoic acid (CID 155146121) is 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-ethylbenzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-ethylbenzoic acid?
The canonical SMILES for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-ethylbenzoic acid is CCc1c(COc2ccc(C(F)(F)F)cc2Cl)cccc1C(=O)O.
What is the InChIKey of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-ethylbenzoic acid?
The InChIKey is IFJOEELDHHWCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3O3/c1-2-12-10(4-3-5-13(12)16(22)23)9-24-15-7-6-11(8-14(15)18)17(19,20)21/h3-8H,2,9H2,1H3,(H,22,23).
What are the key properties of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-ethylbenzoic acid?
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-ethylbenzoic acid has a molecular weight of 358.74 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-ethylbenzoic acid is sourced from PubChem (CID 155146121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).