2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid

C12H13F3O3 — CID 146593687

IUPAC2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid
SMILESCC(Oc1ccc(C(F)(F)F)cc1)C(C)C(=O)O
InChIInChI=1S/C12H13F3O3/c1-7(11(16)17)8(2)18-10-5-3-9(4-6-10)12(13,14)15/h3-8H,1-2H3,(H,16,17)
InChIKeyDDIPPNNBKCPBJT-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.19
Rot. Bonds4

About 2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid

2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid (PubChem CID 146593687) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid
PubChem CID146593687
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid
SMILESCC(Oc1ccc(C(F)(F)F)cc1)C(C)C(=O)O
InChIInChI=1S/C12H13F3O3/c1-7(11(16)17)8(2)18-10-5-3-9(4-6-10)12(13,14)15/h3-8H,1-2H3,(H,16,17)
InChIKeyDDIPPNNBKCPBJT-UHFFFAOYSA-N
XLogP3.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 114282426
2,2-bis[4-[4-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 91671383
propan-2-yl 2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate
CID 146594133
1-phenyl-2-[4-(trifluoromethyl)phenoxy]propan-1-one
CID 60624061
3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117242534
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid
CID 20555453
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid
CID 12906025
ethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13477880
[(3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] pentanoate
CID 145114722
2-(4-methoxyphenoxy)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 55504113

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid?
The IUPAC name of 2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid (CID 146593687) is 2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid.
What is the SMILES notation for 2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid?
The canonical SMILES for 2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid is CC(Oc1ccc(C(F)(F)F)cc1)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid?
The InChIKey is DDIPPNNBKCPBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-7(11(16)17)8(2)18-10-5-3-9(4-6-10)12(13,14)15/h3-8H,1-2H3,(H,16,17).
What are the key properties of 2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid?
2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid has a molecular weight of 262.23 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid is sourced from PubChem (CID 146593687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).