[2-fluoro-3-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate

C14H16F4O2 — CID 118912339

IUPAC[2-fluoro-3-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C14H16F4O2/c1-4-13(2,3)12(19)20-8-9-6-5-7-10(11(9)15)14(16,17)18/h5-7H,4,8H2,1-3H3
InChIKeyOULBPFPAXCSSCP-UHFFFAOYSA-N
MW292.27 g/mol
LogP4.32
Rot. Bonds4

About [2-fluoro-3-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate

[2-fluoro-3-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate (PubChem CID 118912339) has the molecular formula C14H16F4O2 and a molecular weight of 292.27 g/mol. Its IUPAC name is [2-fluoro-3-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-fluoro-3-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate
PubChem CID118912339
Molecular FormulaC14H16F4O2
Molecular Weight292.27 g/mol
Exact Mass292.11
IUPAC Name[2-fluoro-3-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C14H16F4O2/c1-4-13(2,3)12(19)20-8-9-6-5-7-10(11(9)15)14(16,17)18/h5-7H,4,8H2,1-3H3
InChIKeyOULBPFPAXCSSCP-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate?
The IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate (CID 118912339) is [2-fluoro-3-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate.
What is the SMILES notation for [2-fluoro-3-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate?
The canonical SMILES for [2-fluoro-3-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCc1cccc(C(F)(F)F)c1F.
What is the InChIKey of [2-fluoro-3-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate?
The InChIKey is OULBPFPAXCSSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O2/c1-4-13(2,3)12(19)20-8-9-6-5-7-10(11(9)15)14(16,17)18/h5-7H,4,8H2,1-3H3.
What are the key properties of [2-fluoro-3-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate?
[2-fluoro-3-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate has a molecular weight of 292.27 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 118912339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).