3-methylbutyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

C9H12F6O3 — CID 58312192

IUPAC3-methylbutyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESCC(C)CCOC(=O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6O3/c1-5(2)3-4-18-6(16)7(17,8(10,11)12)9(13,14)15/h5,17H,3-4H2,1-2H3
InChIKeyJJJGQGZFKPVHIC-UHFFFAOYSA-N
MW282.18 g/mol
LogP2.43
Rot. Bonds4

About 3-methylbutyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

3-methylbutyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (PubChem CID 58312192) has the molecular formula C9H12F6O3 and a molecular weight of 282.18 g/mol. Its IUPAC name is 3-methylbutyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name3-methylbutyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
PubChem CID58312192
Molecular FormulaC9H12F6O3
Molecular Weight282.18 g/mol
Exact Mass282.07
IUPAC Name3-methylbutyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESCC(C)CCOC(=O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6O3/c1-5(2)3-4-18-6(16)7(17,8(10,11)12)9(13,14)15/h5,17H,3-4H2,1-2H3
InChIKeyJJJGQGZFKPVHIC-UHFFFAOYSA-N
XLogP2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The IUPAC name of 3-methylbutyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (CID 58312192) is 3-methylbutyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.
What is the SMILES notation for 3-methylbutyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The canonical SMILES for 3-methylbutyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is CC(C)CCOC(=O)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-methylbutyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The InChIKey is JJJGQGZFKPVHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6O3/c1-5(2)3-4-18-6(16)7(17,8(10,11)12)9(13,14)15/h5,17H,3-4H2,1-2H3.
What are the key properties of 3-methylbutyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
3-methylbutyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate has a molecular weight of 282.18 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 58312192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).