[1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylidenebutanoate

C13H18F6O2 — CID 59217559

IUPAC[1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC(CCC)C(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H18F6O2/c1-5-7-9(21-10(20)8(3)6-2)11(4,12(14,15)16)13(17,18)19/h9H,3,5-7H2,1-2,4H3
InChIKeyADPQTZSJRGCALN-UHFFFAOYSA-N
MW320.27 g/mol
LogP4.80
Rot. Bonds6

About [1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylidenebutanoate

[1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylidenebutanoate (PubChem CID 59217559) has the molecular formula C13H18F6O2 and a molecular weight of 320.27 g/mol. Its IUPAC name is [1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylidenebutanoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylidenebutanoate
PubChem CID59217559
Molecular FormulaC13H18F6O2
Molecular Weight320.27 g/mol
Exact Mass320.12
IUPAC Name[1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC(CCC)C(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H18F6O2/c1-5-7-9(21-10(20)8(3)6-2)11(4,12(14,15)16)13(17,18)19/h9H,3,5-7H2,1-2,4H3
InChIKeyADPQTZSJRGCALN-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 54.80
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

[1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)octan-4-yl] 2-methylidenebutanoate
CID 59217591
7,7,8,8,8-pentafluorooctan-4-yl 2-methylprop-2-enoate
CID 90250884
4-methylheptan-3-yl 2-methylidenebutanoate
CID 156770822
[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
heptan-3-yl 2-methylidenebutanoate
CID 156770774
2,3,4-trimethylpentan-3-yl 2-methylidenebutanoate
CID 156770773
(2-hydroxy-2-methylhexan-3-yl) acetate
CID 140977252
hydron;methyl 2-methylidenebutanoate
CID 174760127
(4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate
CID 152616428
(7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate
CID 170129104
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylidenebutanoate?
The IUPAC name of [1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylidenebutanoate (CID 59217559) is [1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylidenebutanoate.
What is the SMILES notation for [1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylidenebutanoate?
The canonical SMILES for [1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylidenebutanoate is C=C(CC)C(=O)OC(CCC)C(C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylidenebutanoate?
The InChIKey is ADPQTZSJRGCALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6O2/c1-5-7-9(21-10(20)8(3)6-2)11(4,12(14,15)16)13(17,18)19/h9H,3,5-7H2,1-2,4H3.
What are the key properties of [1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylidenebutanoate?
[1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylidenebutanoate has a molecular weight of 320.27 g/mol, XLogP of 4.80, 6 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)hexan-3-yl] 2-methylidenebutanoate is sourced from PubChem (CID 59217559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).