(4-methoxyphenyl)methyl 2,2,2-trifluoroacetate

C10H9F3O3 — CID 577980

IUPAC(4-methoxyphenyl)methyl 2,2,2-trifluoroacetate
SMILESCOc1ccc(COC(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O3/c1-15-8-4-2-7(3-5-8)6-16-9(14)10(11,12)13/h2-5H,6H2,1H3
InChIKeyBSBVVLYNTXIZSP-UHFFFAOYSA-N
MW234.17 g/mol
LogP2.30
Rot. Bonds3

About (4-methoxyphenyl)methyl 2,2,2-trifluoroacetate

(4-methoxyphenyl)methyl 2,2,2-trifluoroacetate (PubChem CID 577980) has the molecular formula C10H9F3O3 and a molecular weight of 234.17 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2,2,2-trifluoroacetate
PubChem CID577980
Molecular FormulaC10H9F3O3
Molecular Weight234.17 g/mol
Exact Mass234.05
IUPAC Name(4-methoxyphenyl)methyl 2,2,2-trifluoroacetate
SMILESCOc1ccc(COC(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O3/c1-15-8-4-2-7(3-5-8)6-16-9(14)10(11,12)13/h2-5H,6H2,1H3
InChIKeyBSBVVLYNTXIZSP-UHFFFAOYSA-N
XLogP2.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2,2,2-trifluoroacetate?
The IUPAC name of (4-methoxyphenyl)methyl 2,2,2-trifluoroacetate (CID 577980) is (4-methoxyphenyl)methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2,2,2-trifluoroacetate?
The canonical SMILES for (4-methoxyphenyl)methyl 2,2,2-trifluoroacetate is COc1ccc(COC(=O)C(F)(F)F)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2,2,2-trifluoroacetate?
The InChIKey is BSBVVLYNTXIZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3/c1-15-8-4-2-7(3-5-8)6-16-9(14)10(11,12)13/h2-5H,6H2,1H3.
What are the key properties of (4-methoxyphenyl)methyl 2,2,2-trifluoroacetate?
(4-methoxyphenyl)methyl 2,2,2-trifluoroacetate has a molecular weight of 234.17 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 577980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).