methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate

C13H15F3O3 — CID 55071882

IUPACmethyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate
SMILESCOC(=O)C(c1ccccc1OC(F)(F)F)C(C)C
InChIInChI=1S/C13H15F3O3/c1-8(2)11(12(17)18-3)9-6-4-5-7-10(9)19-13(14,15)16/h4-8,11H,1-3H3
InChIKeyNJPTYGYNRIQXAD-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.50
Rot. Bonds4

About methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate

methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate (PubChem CID 55071882) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate
PubChem CID55071882
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Namemethyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate
SMILESCOC(=O)C(c1ccccc1OC(F)(F)F)C(C)C
InChIInChI=1S/C13H15F3O3/c1-8(2)11(12(17)18-3)9-6-4-5-7-10(9)19-13(14,15)16/h4-8,11H,1-3H3
InChIKeyNJPTYGYNRIQXAD-UHFFFAOYSA-N
XLogP3.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-amino-2-[2-(trifluoromethoxy)phenyl]acetate
CID 60795431
methyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
CID 62393861
methyl 2-amino-4-[2-(trifluoromethoxy)phenyl]hexanoate
CID 174512723
3-[2-(trifluoromethoxy)phenyl]butanamide
CID 50995485
methyl (3R)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171249783
methyl (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243050
2-methoxy-3-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine
CID 116719687
2-methyl-3-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 81008606
2-amino-2-methyl-4-[2-(trifluoromethoxy)phenyl]pentanoic acid
CID 151193828
2-chloro-N,N-dimethyl-2-[2-(trifluoromethoxy)phenyl]acetamide
CID 62225529
methyl (2S)-2-amino-2-[2-hydroxy-3-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171258855
(S)-chloro-[2-(trifluoromethoxy)phenyl]methanol
CID 130359004

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate?
The IUPAC name of methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate (CID 55071882) is methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate is COC(=O)C(c1ccccc1OC(F)(F)F)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate?
The InChIKey is NJPTYGYNRIQXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-8(2)11(12(17)18-3)9-6-4-5-7-10(9)19-13(14,15)16/h4-8,11H,1-3H3.
What are the key properties of methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate?
methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate has a molecular weight of 276.25 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate is sourced from PubChem (CID 55071882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).