4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid

C13H15F3O3 — CID 114282426

IUPAC4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid
SMILESCC(C)CC(Oc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H15F3O3/c1-8(2)7-11(12(17)18)19-10-5-3-9(4-6-10)13(14,15)16/h3-6,8,11H,7H2,1-2H3,(H,17,18)
InChIKeySHXMBMQQTAMILK-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.58
Rot. Bonds5

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

4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid (PubChem CID 114282426) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is 4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid
PubChem CID114282426
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid
SMILESCC(C)CC(Oc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H15F3O3/c1-8(2)7-11(12(17)18)19-10-5-3-9(4-6-10)13(14,15)16/h3-6,8,11H,7H2,1-2H3,(H,17,18)
InChIKeySHXMBMQQTAMILK-UHFFFAOYSA-N
XLogP3.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid
CID 12906025
2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid
CID 146593687
(2R)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid;4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid
CID 158990644
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate
CID 98081765
4-thiophen-2-yl-2-[4-(trifluoromethyl)phenoxy]butanoic acid
CID 59215026
2,2-bis[4-[4-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 91671383
3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117242534
1-phenyl-2-[4-(trifluoromethyl)phenoxy]propan-1-one
CID 60624061
2-[4-(trifluoromethyl)phenoxy]pentanehydrazide
CID 83047631
2-(4-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 10498178
2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid
CID 87727879

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid?
The IUPAC name of 4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid (CID 114282426) is 4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid?
The canonical SMILES for 4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid is CC(C)CC(Oc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid?
The InChIKey is SHXMBMQQTAMILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-8(2)7-11(12(17)18)19-10-5-3-9(4-6-10)13(14,15)16/h3-6,8,11H,7H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid?
4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid has a molecular weight of 276.25 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid is sourced from PubChem (CID 114282426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).