tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane

C19H37F3O2 — CID 169428052

IUPACtert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane
SMILESCCC(C)(C(=O)OC(C)(C)C)C(F)(F)F.CCC(C)CC(C)(C)C
InChIInChI=1S/C10H17F3O2.C9H20/c1-6-9(5,10(11,12)13)7(14)15-8(2,3)4;1-6-8(2)7-9(3,4)5/h6H2,1-5H3;8H,6-7H2,1-5H3
InChIKeyOEPXBOVCSGDUCK-UHFFFAOYSA-N
MW354.50 g/mol
LogP6.78
Rot. Bonds4

About tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane

tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane (PubChem CID 169428052) has the molecular formula C19H37F3O2 and a molecular weight of 354.50 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane
PubChem CID169428052
Molecular FormulaC19H37F3O2
Molecular Weight354.50 g/mol
Exact Mass354.27
IUPAC Nametert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane
SMILESCCC(C)(C(=O)OC(C)(C)C)C(F)(F)F.CCC(C)CC(C)(C)C
InChIInChI=1S/C10H17F3O2.C9H20/c1-6-9(5,10(11,12)13)7(14)15-8(2,3)4;1-6-8(2)7-9(3,4)5/h6H2,1-5H3;8H,6-7H2,1-5H3
InChIKeyOEPXBOVCSGDUCK-UHFFFAOYSA-N
XLogP6.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.50
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

butan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate
CID 169429935
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 88981405
tert-butyl 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 88590008
3-methylbutan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 59594152
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589
tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;3-methylbutyl 2-methyl-2-(trifluoromethyl)butanoate;pentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;pentyl 2-methyl-2-(trifluoromethyl)butanoate
CID 91281907
tert-butyl (2R)-2-(aminomethyl)-2-methylbutanoate
CID 124571858
azane;2,2,4-trimethylhexane
CID 87634842
methane;2,2,4-trimethylhexane
CID 159659116
tert-butyl 3,3,5-trimethylheptanoate
CID 90721899
1,1,1,3-tetrafluoropropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 58789609

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane?
The IUPAC name of tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane (CID 169428052) is tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane.
What is the SMILES notation for tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane?
The canonical SMILES for tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane is CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F.CCC(C)CC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane?
The InChIKey is OEPXBOVCSGDUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2.C9H20/c1-6-9(5,10(11,12)13)7(14)15-8(2,3)4;1-6-8(2)7-9(3,4)5/h6H2,1-5H3;8H,6-7H2,1-5H3.
What are the key properties of tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane?
tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane has a molecular weight of 354.50 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane is sourced from PubChem (CID 169428052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).