(5,5,5-trifluoro-4-methylpentan-2-yl) 2,2-dimethylbutanoate

C12H21F3O2 — CID 58031142

IUPAC(5,5,5-trifluoro-4-methylpentan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)CC(C)C(F)(F)F
InChIInChI=1S/C12H21F3O2/c1-6-11(4,5)10(16)17-9(3)7-8(2)12(13,14)15/h8-9H,6-7H2,1-5H3
InChIKeyGVIGYRMWANEWDU-UHFFFAOYSA-N
MW254.29 g/mol
LogP3.94
Rot. Bonds5

About (5,5,5-trifluoro-4-methylpentan-2-yl) 2,2-dimethylbutanoate

(5,5,5-trifluoro-4-methylpentan-2-yl) 2,2-dimethylbutanoate (PubChem CID 58031142) has the molecular formula C12H21F3O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is (5,5,5-trifluoro-4-methylpentan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(5,5,5-trifluoro-4-methylpentan-2-yl) 2,2-dimethylbutanoate
PubChem CID58031142
Molecular FormulaC12H21F3O2
Molecular Weight254.29 g/mol
Exact Mass254.15
IUPAC Name(5,5,5-trifluoro-4-methylpentan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)CC(C)C(F)(F)F
InChIInChI=1S/C12H21F3O2/c1-6-11(4,5)10(16)17-9(3)7-8(2)12(13,14)15/h8-9H,6-7H2,1-5H3
InChIKeyGVIGYRMWANEWDU-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5,5,5-trifluoro-4-methylpentan-2-yl) 2,2-dimethylbutanoate?
The IUPAC name of (5,5,5-trifluoro-4-methylpentan-2-yl) 2,2-dimethylbutanoate (CID 58031142) is (5,5,5-trifluoro-4-methylpentan-2-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (5,5,5-trifluoro-4-methylpentan-2-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (5,5,5-trifluoro-4-methylpentan-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)CC(C)C(F)(F)F.
What is the InChIKey of (5,5,5-trifluoro-4-methylpentan-2-yl) 2,2-dimethylbutanoate?
The InChIKey is GVIGYRMWANEWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O2/c1-6-11(4,5)10(16)17-9(3)7-8(2)12(13,14)15/h8-9H,6-7H2,1-5H3.
What are the key properties of (5,5,5-trifluoro-4-methylpentan-2-yl) 2,2-dimethylbutanoate?
(5,5,5-trifluoro-4-methylpentan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 254.29 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,5-trifluoro-4-methylpentan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 58031142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).