3-methylbutyl 2,2,2-trifluoroacetate

C7H11F3O2 — CID 520588

IUPAC3-methylbutyl 2,2,2-trifluoroacetate
SMILESCC(C)CCOC(=O)C(F)(F)F
InChIInChI=1S/C7H11F3O2/c1-5(2)3-4-12-6(11)7(8,9)10/h5H,3-4H2,1-2H3
InChIKeyUOUKEYVAKRKVQA-UHFFFAOYSA-N
MW184.16 g/mol
LogP2.14
Rot. Bonds3

About 3-methylbutyl 2,2,2-trifluoroacetate

3-methylbutyl 2,2,2-trifluoroacetate (PubChem CID 520588) has the molecular formula C7H11F3O2 and a molecular weight of 184.16 g/mol. Its IUPAC name is 3-methylbutyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-methylbutyl 2,2,2-trifluoroacetate
PubChem CID520588
Molecular FormulaC7H11F3O2
Molecular Weight184.16 g/mol
Exact Mass184.07
IUPAC Name3-methylbutyl 2,2,2-trifluoroacetate
SMILESCC(C)CCOC(=O)C(F)(F)F
InChIInChI=1S/C7H11F3O2/c1-5(2)3-4-12-6(11)7(8,9)10/h5H,3-4H2,1-2H3
InChIKeyUOUKEYVAKRKVQA-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-methylbutyl 2,2,2-trifluoroacetate (CID 520588) is 3-methylbutyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-methylbutyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-methylbutyl 2,2,2-trifluoroacetate is CC(C)CCOC(=O)C(F)(F)F.
What is the InChIKey of 3-methylbutyl 2,2,2-trifluoroacetate?
The InChIKey is UOUKEYVAKRKVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O2/c1-5(2)3-4-12-6(11)7(8,9)10/h5H,3-4H2,1-2H3.
What are the key properties of 3-methylbutyl 2,2,2-trifluoroacetate?
3-methylbutyl 2,2,2-trifluoroacetate has a molecular weight of 184.16 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 520588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).