2-(ethoxymethyl)-4,4,4-trifluoro-3-naphthalen-1-ylbutanoic acid

C17H17F3O3 — CID 150451231

IUPAC2-(ethoxymethyl)-4,4,4-trifluoro-3-naphthalen-1-ylbutanoic acid
SMILESCCOCC(C(=O)O)C(c1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C17H17F3O3/c1-2-23-10-14(16(21)22)15(17(18,19)20)13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14-15H,2,10H2,1H3,(H,21,22)
InChIKeyHNVPWPSXEISBJL-UHFFFAOYSA-N
MW326.31 g/mol
LogP4.22
Rot. Bonds6

About 2-(ethoxymethyl)-4,4,4-trifluoro-3-naphthalen-1-ylbutanoic acid

2-(ethoxymethyl)-4,4,4-trifluoro-3-naphthalen-1-ylbutanoic acid (PubChem CID 150451231) has the molecular formula C17H17F3O3 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-(ethoxymethyl)-4,4,4-trifluoro-3-naphthalen-1-ylbutanoic acid.

Molecular Properties

Compound Name2-(ethoxymethyl)-4,4,4-trifluoro-3-naphthalen-1-ylbutanoic acid
PubChem CID150451231
Molecular FormulaC17H17F3O3
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Name2-(ethoxymethyl)-4,4,4-trifluoro-3-naphthalen-1-ylbutanoic acid
SMILESCCOCC(C(=O)O)C(c1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C17H17F3O3/c1-2-23-10-14(16(21)22)15(17(18,19)20)13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14-15H,2,10H2,1H3,(H,21,22)
InChIKeyHNVPWPSXEISBJL-UHFFFAOYSA-N
XLogP4.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-4,4,4-trifluoro-3-naphthalen-1-ylbutanoic acid?
The IUPAC name of 2-(ethoxymethyl)-4,4,4-trifluoro-3-naphthalen-1-ylbutanoic acid (CID 150451231) is 2-(ethoxymethyl)-4,4,4-trifluoro-3-naphthalen-1-ylbutanoic acid.
What is the SMILES notation for 2-(ethoxymethyl)-4,4,4-trifluoro-3-naphthalen-1-ylbutanoic acid?
The canonical SMILES for 2-(ethoxymethyl)-4,4,4-trifluoro-3-naphthalen-1-ylbutanoic acid is CCOCC(C(=O)O)C(c1cccc2ccccc12)C(F)(F)F.
What is the InChIKey of 2-(ethoxymethyl)-4,4,4-trifluoro-3-naphthalen-1-ylbutanoic acid?
The InChIKey is HNVPWPSXEISBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O3/c1-2-23-10-14(16(21)22)15(17(18,19)20)13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14-15H,2,10H2,1H3,(H,21,22).
What are the key properties of 2-(ethoxymethyl)-4,4,4-trifluoro-3-naphthalen-1-ylbutanoic acid?
2-(ethoxymethyl)-4,4,4-trifluoro-3-naphthalen-1-ylbutanoic acid has a molecular weight of 326.31 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-4,4,4-trifluoro-3-naphthalen-1-ylbutanoic acid is sourced from PubChem (CID 150451231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).