2-methylbutyl 3,3,3-trifluoro-2-methoxypropanoate

C9H15F3O3 — CID 54012114

IUPAC2-methylbutyl 3,3,3-trifluoro-2-methoxypropanoate
SMILESCCC(C)COC(=O)C(OC)C(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-4-6(2)5-15-8(13)7(14-3)9(10,11)12/h6-7H,4-5H2,1-3H3
InChIKeyKTBSBYPOMABXRB-UHFFFAOYSA-N
MW228.21 g/mol
LogP2.15
Rot. Bonds5

About 2-methylbutyl 3,3,3-trifluoro-2-methoxypropanoate

2-methylbutyl 3,3,3-trifluoro-2-methoxypropanoate (PubChem CID 54012114) has the molecular formula C9H15F3O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2-methylbutyl 3,3,3-trifluoro-2-methoxypropanoate.

Molecular Properties

Compound Name2-methylbutyl 3,3,3-trifluoro-2-methoxypropanoate
PubChem CID54012114
Molecular FormulaC9H15F3O3
Molecular Weight228.21 g/mol
Exact Mass228.10
IUPAC Name2-methylbutyl 3,3,3-trifluoro-2-methoxypropanoate
SMILESCCC(C)COC(=O)C(OC)C(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-4-6(2)5-15-8(13)7(14-3)9(10,11)12/h6-7H,4-5H2,1-3H3
InChIKeyKTBSBYPOMABXRB-UHFFFAOYSA-N
XLogP2.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3,3,3-trifluoro-2-methoxypropanoate
CID 22913356
2-methylbutyl acetate
CID 90958828
2-methylbutyl 2,2-dimethylpropanoate
CID 20746726
2-methylbutyl 2-aminooxypropanoate
CID 178072336
methane;2-methylbutyl acetate
CID 160631044
bis(2-methylbutyl) 3,3-dimethylpentanedioate
CID 90282141
2,2-dimethylpropyl 2-methylbutyl carbonate
CID 91695775
1-O-ethyl 4-O-(2-methylbutyl) butanedioate
CID 523525
2-methylbutyl 2-methylidenebutanoate
CID 57090354
2-methylbutyl N-propan-2-ylcarbamate
CID 89228624
4-(2-methylbutoxy)-4-oxobutanoic acid
CID 59551647
2-fluorobutyl 2-methoxypropanoate
CID 88537574

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 3,3,3-trifluoro-2-methoxypropanoate?
The IUPAC name of 2-methylbutyl 3,3,3-trifluoro-2-methoxypropanoate (CID 54012114) is 2-methylbutyl 3,3,3-trifluoro-2-methoxypropanoate.
What is the SMILES notation for 2-methylbutyl 3,3,3-trifluoro-2-methoxypropanoate?
The canonical SMILES for 2-methylbutyl 3,3,3-trifluoro-2-methoxypropanoate is CCC(C)COC(=O)C(OC)C(F)(F)F.
What is the InChIKey of 2-methylbutyl 3,3,3-trifluoro-2-methoxypropanoate?
The InChIKey is KTBSBYPOMABXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3/c1-4-6(2)5-15-8(13)7(14-3)9(10,11)12/h6-7H,4-5H2,1-3H3.
What are the key properties of 2-methylbutyl 3,3,3-trifluoro-2-methoxypropanoate?
2-methylbutyl 3,3,3-trifluoro-2-methoxypropanoate has a molecular weight of 228.21 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 3,3,3-trifluoro-2-methoxypropanoate is sourced from PubChem (CID 54012114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).