[4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate

C13H17F9O2 — CID 59310486

IUPAC[4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H17F9O2/c1-6-8(2,3)7(23)24-9(4,5)10(11(14,15)16,12(17,18)19)13(20,21)22/h6H2,1-5H3
InChIKeyJYIPRIQXNDCTEI-UHFFFAOYSA-N
MW376.26 g/mol
LogP5.42
Rot. Bonds4

About [4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate

[4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate (PubChem CID 59310486) has the molecular formula C13H17F9O2 and a molecular weight of 376.26 g/mol. Its IUPAC name is [4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
PubChem CID59310486
Molecular FormulaC13H17F9O2
Molecular Weight376.26 g/mol
Exact Mass376.11
IUPAC Name[4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H17F9O2/c1-6-8(2,3)7(23)24-9(4,5)10(11(14,15)16,12(17,18)19)13(20,21)22/h6H2,1-5H3
InChIKeyJYIPRIQXNDCTEI-UHFFFAOYSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.26
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxy-2-methylpentan-2-yl] 2,2-dimethylbutanoate
CID 58881393
(3,3,6,6-tetrafluoro-2-methylhexan-2-yl) 2,2-dimethylbutanoate
CID 118912389
[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate
CID 58545316
(3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate
CID 118257805
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
CID 59693462
2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate
CID 87414406
(1-fluoro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;1,1,1,2,3,3-hexafluoropropan-2-ol
CID 91236073
2-[3-methyl-5-(trifluoromethyl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate
CID 129085446
[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
CID 58004990
[4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate
CID 89179373
2,2-dimethylbutaneperoxoate
CID 171460044

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate (CID 59310486) is [4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is JYIPRIQXNDCTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F9O2/c1-6-8(2,3)7(23)24-9(4,5)10(11(14,15)16,12(17,18)19)13(20,21)22/h6H2,1-5H3.
What are the key properties of [4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?
[4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 376.26 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59310486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).