methyl 4,4,4-trifluoro-3-methoxybutanoate

C6H9F3O3 — CID 87203212

IUPACmethyl 4,4,4-trifluoro-3-methoxybutanoate
SMILESCOC(=O)CC(OC)C(F)(F)F
InChIInChI=1S/C6H9F3O3/c1-11-4(6(7,8)9)3-5(10)12-2/h4H,3H2,1-2H3
InChIKeyQGHMTELXMQYBLE-UHFFFAOYSA-N
MW186.13 g/mol
LogP1.13
Rot. Bonds3

About methyl 4,4,4-trifluoro-3-methoxybutanoate

methyl 4,4,4-trifluoro-3-methoxybutanoate (PubChem CID 87203212) has the molecular formula C6H9F3O3 and a molecular weight of 186.13 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-3-methoxybutanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-3-methoxybutanoate
PubChem CID87203212
Molecular FormulaC6H9F3O3
Molecular Weight186.13 g/mol
Exact Mass186.05
IUPAC Namemethyl 4,4,4-trifluoro-3-methoxybutanoate
SMILESCOC(=O)CC(OC)C(F)(F)F
InChIInChI=1S/C6H9F3O3/c1-11-4(6(7,8)9)3-5(10)12-2/h4H,3H2,1-2H3
InChIKeyQGHMTELXMQYBLE-UHFFFAOYSA-N
XLogP1.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-3-methoxybutanoate?
The IUPAC name of methyl 4,4,4-trifluoro-3-methoxybutanoate (CID 87203212) is methyl 4,4,4-trifluoro-3-methoxybutanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-3-methoxybutanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-3-methoxybutanoate is COC(=O)CC(OC)C(F)(F)F.
What is the InChIKey of methyl 4,4,4-trifluoro-3-methoxybutanoate?
The InChIKey is QGHMTELXMQYBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O3/c1-11-4(6(7,8)9)3-5(10)12-2/h4H,3H2,1-2H3.
What are the key properties of methyl 4,4,4-trifluoro-3-methoxybutanoate?
methyl 4,4,4-trifluoro-3-methoxybutanoate has a molecular weight of 186.13 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-3-methoxybutanoate is sourced from PubChem (CID 87203212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).