[1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)octan-4-yl] 2-methylidenebutanoate

C15H22F6O2 — CID 59217591

IUPAC[1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)octan-4-yl] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC(CCCC)CC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22F6O2/c1-5-7-8-11(23-12(22)10(3)6-2)9-13(4,14(16,17)18)15(19,20)21/h11H,3,5-9H2,1-2,4H3
InChIKeyIBFIYUSZKCJDAX-UHFFFAOYSA-N
MW348.33 g/mol
LogP5.58
Rot. Bonds8

About [1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)octan-4-yl] 2-methylidenebutanoate

[1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)octan-4-yl] 2-methylidenebutanoate (PubChem CID 59217591) has the molecular formula C15H22F6O2 and a molecular weight of 348.33 g/mol. Its IUPAC name is [1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)octan-4-yl] 2-methylidenebutanoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)octan-4-yl] 2-methylidenebutanoate
PubChem CID59217591
Molecular FormulaC15H22F6O2
Molecular Weight348.33 g/mol
Exact Mass348.15
IUPAC Name[1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)octan-4-yl] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC(CCCC)CC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22F6O2/c1-5-7-8-11(23-12(22)10(3)6-2)9-13(4,14(16,17)18)15(19,20)21/h11H,3,5-9H2,1-2,4H3
InChIKeyIBFIYUSZKCJDAX-UHFFFAOYSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.33
LogP ≤ 55.58
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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Related Compounds

heptan-3-yl 2-methylidenebutanoate
CID 156770774
[1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylidenebutanoate
CID 59217559
octan-3-yl 2-fluoroprop-2-enoate
CID 177306733
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
(E)-4-oxo-4-(1,1,1,2,2-pentafluorooctan-4-yloxy)but-2-enoic acid
CID 150003529
heptan-3-yl 2,2,3,3,3-pentafluoropropanoate
CID 91694672
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
1-acetyloxyoctan-4-yl 2-methylprop-2-enoate
CID 87065567
[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2-methylidenebutanoate
CID 59217566
3,4,4-trimethylpentan-2-yl 2-methylidenebutanoate
CID 156770840
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)octan-4-yl] 2-methylidenebutanoate?
The IUPAC name of [1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)octan-4-yl] 2-methylidenebutanoate (CID 59217591) is [1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)octan-4-yl] 2-methylidenebutanoate.
What is the SMILES notation for [1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)octan-4-yl] 2-methylidenebutanoate?
The canonical SMILES for [1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)octan-4-yl] 2-methylidenebutanoate is C=C(CC)C(=O)OC(CCCC)CC(C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)octan-4-yl] 2-methylidenebutanoate?
The InChIKey is IBFIYUSZKCJDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F6O2/c1-5-7-8-11(23-12(22)10(3)6-2)9-13(4,14(16,17)18)15(19,20)21/h11H,3,5-9H2,1-2,4H3.
What are the key properties of [1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)octan-4-yl] 2-methylidenebutanoate?
[1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)octan-4-yl] 2-methylidenebutanoate has a molecular weight of 348.33 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)octan-4-yl] 2-methylidenebutanoate is sourced from PubChem (CID 59217591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).