methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate

C14H17F3O3 — CID 146593964

IUPACmethyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate
SMILESCOC(=O)C(C)C(C)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3/c1-9(10(2)13(18)19-3)8-20-12-6-4-11(5-7-12)14(15,16)17/h4-7,9-10H,8H2,1-3H3
InChIKeyRCBIGGCOIUEDTD-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.53
Rot. Bonds5

About methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate

methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate (PubChem CID 146593964) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate
PubChem CID146593964
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Namemethyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate
SMILESCOC(=O)C(C)C(C)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3/c1-9(10(2)13(18)19-3)8-20-12-6-4-11(5-7-12)14(15,16)17/h4-7,9-10H,8H2,1-3H3
InChIKeyRCBIGGCOIUEDTD-UHFFFAOYSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[4-(4-chlorobenzoyl)phenoxy]-2,3-dimethylbutanoate
CID 146594268
3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117242534
1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate
CID 67250236
2-methyl-3-[4-(trifluoromethyl)phenoxy]propanethioamide
CID 43175370
N-(1-methoxypropan-2-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 84603980
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]acetamide
CID 60583798
methyl 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,3-dimethylbutanoate
CID 146594284
methyl 2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60700981
(2S)-2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-methylpentanamide
CID 119751777
propan-2-yl 4-(4-bromophenoxy)-2,3-dimethylbutanoate
CID 146594299
methyl 2-hydroxy-3-[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]propanoate
CID 118238913
methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate
CID 90894430

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate?
The IUPAC name of methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate (CID 146593964) is methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate.
What is the SMILES notation for methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate?
The canonical SMILES for methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate is COC(=O)C(C)C(C)COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate?
The InChIKey is RCBIGGCOIUEDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-9(10(2)13(18)19-3)8-20-12-6-4-11(5-7-12)14(15,16)17/h4-7,9-10H,8H2,1-3H3.
What are the key properties of methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate?
methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate has a molecular weight of 290.28 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate is sourced from PubChem (CID 146593964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).