3,3,3-trifluoropropyl 2-ethyl-2,3,3-trimethylbutanoate

C12H21F3O2 — CID 146204225

IUPAC3,3,3-trifluoropropyl 2-ethyl-2,3,3-trimethylbutanoate
SMILESCCC(C)(C(=O)OCCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C12H21F3O2/c1-6-11(5,10(2,3)4)9(16)17-8-7-12(13,14)15/h6-8H2,1-5H3
InChIKeyCVOQZDNXCHRVOW-UHFFFAOYSA-N
MW254.29 g/mol
LogP3.94
Rot. Bonds4

About 3,3,3-trifluoropropyl 2-ethyl-2,3,3-trimethylbutanoate

3,3,3-trifluoropropyl 2-ethyl-2,3,3-trimethylbutanoate (PubChem CID 146204225) has the molecular formula C12H21F3O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl 2-ethyl-2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl 2-ethyl-2,3,3-trimethylbutanoate
PubChem CID146204225
Molecular FormulaC12H21F3O2
Molecular Weight254.29 g/mol
Exact Mass254.15
IUPAC Name3,3,3-trifluoropropyl 2-ethyl-2,3,3-trimethylbutanoate
SMILESCCC(C)(C(=O)OCCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C12H21F3O2/c1-6-11(5,10(2,3)4)9(16)17-8-7-12(13,14)15/h6-8H2,1-5H3
InChIKeyCVOQZDNXCHRVOW-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(methylamino)propyl 2-ethyl-2,3,3-trimethylbutanoate
CID 138567163
2-isocyanatoethyl 2-ethyl-2,3,3-trimethylbutanoate
CID 163791335
2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 23594538
pentyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59126240
ethyl 3,3,3-trifluoropropyl carbonate
CID 134583803
[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate
CID 88573939
4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate
CID 123520350
[2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate
CID 121403018
3,3,3-trifluoropropyl carbamate
CID 3768992
3,3-difluorobutyl 2,2-dimethylpropanoate
CID 58568306
propyl 2,2-difluorobutanoate
CID 88537819
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl 2-ethyl-2,3,3-trimethylbutanoate?
The IUPAC name of 3,3,3-trifluoropropyl 2-ethyl-2,3,3-trimethylbutanoate (CID 146204225) is 3,3,3-trifluoropropyl 2-ethyl-2,3,3-trimethylbutanoate.
What is the SMILES notation for 3,3,3-trifluoropropyl 2-ethyl-2,3,3-trimethylbutanoate?
The canonical SMILES for 3,3,3-trifluoropropyl 2-ethyl-2,3,3-trimethylbutanoate is CCC(C)(C(=O)OCCC(F)(F)F)C(C)(C)C.
What is the InChIKey of 3,3,3-trifluoropropyl 2-ethyl-2,3,3-trimethylbutanoate?
The InChIKey is CVOQZDNXCHRVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O2/c1-6-11(5,10(2,3)4)9(16)17-8-7-12(13,14)15/h6-8H2,1-5H3.
What are the key properties of 3,3,3-trifluoropropyl 2-ethyl-2,3,3-trimethylbutanoate?
3,3,3-trifluoropropyl 2-ethyl-2,3,3-trimethylbutanoate has a molecular weight of 254.29 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl 2-ethyl-2,3,3-trimethylbutanoate is sourced from PubChem (CID 146204225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).