2-[2-formyl-5-(trifluoromethyl)phenoxy]-2,4,4-trimethylpentanoic acid

C16H19F3O4 — CID 162346961

IUPAC2-[2-formyl-5-(trifluoromethyl)phenoxy]-2,4,4-trimethylpentanoic acid
SMILESCC(C)(C)CC(C)(Oc1cc(C(F)(F)F)ccc1C=O)C(=O)O
InChIInChI=1S/C16H19F3O4/c1-14(2,3)9-15(4,13(21)22)23-12-7-11(16(17,18)19)6-5-10(12)8-20/h5-8H,9H2,1-4H3,(H,21,22)
InChIKeyVTDWATGVVNKBRL-UHFFFAOYSA-N
MW332.32 g/mol
LogP4.18
Rot. Bonds5

About 2-[2-formyl-5-(trifluoromethyl)phenoxy]-2,4,4-trimethylpentanoic acid

2-[2-formyl-5-(trifluoromethyl)phenoxy]-2,4,4-trimethylpentanoic acid (PubChem CID 162346961) has the molecular formula C16H19F3O4 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-[2-formyl-5-(trifluoromethyl)phenoxy]-2,4,4-trimethylpentanoic acid.

Molecular Properties

Compound Name2-[2-formyl-5-(trifluoromethyl)phenoxy]-2,4,4-trimethylpentanoic acid
PubChem CID162346961
Molecular FormulaC16H19F3O4
Molecular Weight332.32 g/mol
Exact Mass332.12
IUPAC Name2-[2-formyl-5-(trifluoromethyl)phenoxy]-2,4,4-trimethylpentanoic acid
SMILESCC(C)(C)CC(C)(Oc1cc(C(F)(F)F)ccc1C=O)C(=O)O
InChIInChI=1S/C16H19F3O4/c1-14(2,3)9-15(4,13(21)22)23-12-7-11(16(17,18)19)6-5-10(12)8-20/h5-8H,9H2,1-4H3,(H,21,22)
InChIKeyVTDWATGVVNKBRL-UHFFFAOYSA-N
XLogP4.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-4-(trifluoromethyl)benzaldehyde;2-hydroxy-4-(trifluoromethyl)benzaldehyde
CID 163641356
2-(ethoxymethoxy)-4-(trifluoromethyl)benzaldehyde
CID 86680838
[2-formyl-5-(trifluoromethyl)phenoxy]methyl propan-2-yl carbonate
CID 87274173
2-(4-ethylphenoxy)-4-(trifluoromethyl)benzaldehyde
CID 166001241
2-methyl-4-(trifluoromethyl)benzaldehyde
CID 23340632
4-(trifluoromethyl)phthalaldehyde
CID 23496648
2-[4-fluoro-2-(hydroxymethyl)phenoxy]-4-(trifluoromethyl)benzaldehyde
CID 126636350
4-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enoic acid
CID 170484378
2-(2-chlorophenoxy)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoic acid
CID 159661121
2-butoxy-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-butoxy-4-(trifluoromethyl)benzaldehyde
CID 160601755
ethyl 2,2-difluoro-2-(4-formyl-3-methoxyphenyl)acetate
CID 162397982
[2-formyl-4-(trifluoromethyl)phenyl]boronic acid
CID 53216333

Frequently Asked Questions

What is the IUPAC name of 2-[2-formyl-5-(trifluoromethyl)phenoxy]-2,4,4-trimethylpentanoic acid?
The IUPAC name of 2-[2-formyl-5-(trifluoromethyl)phenoxy]-2,4,4-trimethylpentanoic acid (CID 162346961) is 2-[2-formyl-5-(trifluoromethyl)phenoxy]-2,4,4-trimethylpentanoic acid.
What is the SMILES notation for 2-[2-formyl-5-(trifluoromethyl)phenoxy]-2,4,4-trimethylpentanoic acid?
The canonical SMILES for 2-[2-formyl-5-(trifluoromethyl)phenoxy]-2,4,4-trimethylpentanoic acid is CC(C)(C)CC(C)(Oc1cc(C(F)(F)F)ccc1C=O)C(=O)O.
What is the InChIKey of 2-[2-formyl-5-(trifluoromethyl)phenoxy]-2,4,4-trimethylpentanoic acid?
The InChIKey is VTDWATGVVNKBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O4/c1-14(2,3)9-15(4,13(21)22)23-12-7-11(16(17,18)19)6-5-10(12)8-20/h5-8H,9H2,1-4H3,(H,21,22).
What are the key properties of 2-[2-formyl-5-(trifluoromethyl)phenoxy]-2,4,4-trimethylpentanoic acid?
2-[2-formyl-5-(trifluoromethyl)phenoxy]-2,4,4-trimethylpentanoic acid has a molecular weight of 332.32 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-formyl-5-(trifluoromethyl)phenoxy]-2,4,4-trimethylpentanoic acid is sourced from PubChem (CID 162346961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).