[4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate

C11H16F6O2 — CID 89179373

IUPAC[4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H16F6O2/c1-4-9(2,3)8(18)19-6-5-7(10(12,13)14)11(15,16)17/h7H,4-6H2,1-3H3
InChIKeyVCSHIIGFFRKKFE-UHFFFAOYSA-N
MW294.24 g/mol
LogP4.10
Rot. Bonds5

About [4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate

[4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate (PubChem CID 89179373) has the molecular formula C11H16F6O2 and a molecular weight of 294.24 g/mol. Its IUPAC name is [4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate
PubChem CID89179373
Molecular FormulaC11H16F6O2
Molecular Weight294.24 g/mol
Exact Mass294.11
IUPAC Name[4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H16F6O2/c1-4-9(2,3)8(18)19-6-5-7(10(12,13)14)11(15,16)17/h7H,4-6H2,1-3H3
InChIKeyVCSHIIGFFRKKFE-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate
CID 87414406
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
CID 59693462
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
pentyl 2,2-dimethylbutanoate
CID 59940538
fluoroethane;fluoromethyl 2,2-dimethylbutanoate
CID 91194207
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 89446879
2-ethylsulfonylethyl 2,2-dimethylbutanoate
CID 118346141
tridecyl 2,2-dimethylbutanoate
CID 59651442
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
2-(1,1-difluoro-2-hydroxyprop-2-enoxy)ethyl 2,2-dimethylbutanoate
CID 89254622

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate?
The IUPAC name of [4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate (CID 89179373) is [4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate?
The InChIKey is VCSHIIGFFRKKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F6O2/c1-4-9(2,3)8(18)19-6-5-7(10(12,13)14)11(15,16)17/h7H,4-6H2,1-3H3.
What are the key properties of [4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate?
[4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate has a molecular weight of 294.24 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 89179373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).