(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate

C15H13F9O2 — CID 58895597

IUPAC(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(c1ccccc1)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H13F9O2/c1-3-11(2,13(16,17)18)10(25)26-12(14(19,20)21,15(22,23)24)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyHWXMOEVIKNRSLZ-UHFFFAOYSA-N
MW396.25 g/mol
LogP5.53
Rot. Bonds4

About (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate

(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58895597) has the molecular formula C15H13F9O2 and a molecular weight of 396.25 g/mol. Its IUPAC name is (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58895597
Molecular FormulaC15H13F9O2
Molecular Weight396.25 g/mol
Exact Mass396.08
IUPAC Name(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(c1ccccc1)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H13F9O2/c1-3-11(2,13(16,17)18)10(25)26-12(14(19,20)21,15(22,23)24)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyHWXMOEVIKNRSLZ-UHFFFAOYSA-N
XLogP5.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.25
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate with MolForge

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Related Compounds

3-phenylpentan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155129067
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589
2-phenylpropan-2-yl 2,2-dimethylbutanoate
CID 18730969
methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpentanoate
CID 134873018
methyl 2-methyl-2-phenylbutanoate
CID 562613
ethyl 3,3,3-trifluoro-2-methyl-2-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 174398683
(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) propane-1-sulfonate
CID 23206164
3-phenylpentan-3-yl prop-2-enoate
CID 22709184
2-phenylbutan-2-yl 2-methylbutanoate
CID 59331016
(1-naphthalen-1-ylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 59331050
2-methyl-2-(trifluoromethyl)butanoic acid;bis(yttrium)
CID 21063652
ethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate
CID 106487028

Frequently Asked Questions

What is the IUPAC name of (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate (CID 58895597) is (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC(c1ccccc1)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is HWXMOEVIKNRSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F9O2/c1-3-11(2,13(16,17)18)10(25)26-12(14(19,20)21,15(22,23)24)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3.
What are the key properties of (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate?
(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 396.25 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58895597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).