[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2-methylidenebutanoate

C12H16F6O2 — CID 59217566

IUPAC[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC(C)(C)C(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F6O2/c1-6-7(2)8(19)20-9(3,4)10(5,11(13,14)15)12(16,17)18/h2,6H2,1,3-5H3
InChIKeyHNNJJIQKRNPEMK-UHFFFAOYSA-N
MW306.25 g/mol
LogP4.41
Rot. Bonds4

About [4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2-methylidenebutanoate

[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2-methylidenebutanoate (PubChem CID 59217566) has the molecular formula C12H16F6O2 and a molecular weight of 306.25 g/mol. Its IUPAC name is [4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2-methylidenebutanoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2-methylidenebutanoate
PubChem CID59217566
Molecular FormulaC12H16F6O2
Molecular Weight306.25 g/mol
Exact Mass306.11
IUPAC Name[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC(C)(C)C(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F6O2/c1-6-7(2)8(19)20-9(3,4)10(5,11(13,14)15)12(16,17)18/h2,6H2,1,3-5H3
InChIKeyHNNJJIQKRNPEMK-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2-methylidenebutanoate?
The IUPAC name of [4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2-methylidenebutanoate (CID 59217566) is [4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2-methylidenebutanoate.
What is the SMILES notation for [4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2-methylidenebutanoate?
The canonical SMILES for [4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2-methylidenebutanoate is C=C(CC)C(=O)OC(C)(C)C(C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2-methylidenebutanoate?
The InChIKey is HNNJJIQKRNPEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F6O2/c1-6-7(2)8(19)20-9(3,4)10(5,11(13,14)15)12(16,17)18/h2,6H2,1,3-5H3.
What are the key properties of [4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2-methylidenebutanoate?
[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2-methylidenebutanoate has a molecular weight of 306.25 g/mol, XLogP of 4.41, 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-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2-methylidenebutanoate is sourced from PubChem (CID 59217566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).