2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid

C14H17F3O3 — CID 65254753

IUPAC2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid
SMILESCC(C)(CCCOc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H17F3O3/c1-13(2,12(18)19)8-3-9-20-11-6-4-10(5-7-11)14(15,16)17/h4-7H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyHLBFTNSLVVRJON-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.98
Rot. Bonds6

About 2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid

2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid (PubChem CID 65254753) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid
PubChem CID65254753
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid
SMILESCC(C)(CCCOc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H17F3O3/c1-13(2,12(18)19)8-3-9-20-11-6-4-10(5-7-11)14(15,16)17/h4-7H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyHLBFTNSLVVRJON-UHFFFAOYSA-N
XLogP3.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 13050541
5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid
CID 22891666
2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid
CID 65260022
2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
CID 65259917
6-(4-iodophenoxy)-2,2-dimethylhexanoic acid
CID 106714309
2-methyl-4-[4-(trifluoromethyl)phenoxy]butan-2-ol
CID 79361565
5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid
CID 65259869
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid
CID 65255314
6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid
CID 106714320
5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid
CID 83134209
1-butoxy-4-(trifluoromethyl)benzene;ethane
CID 144593328

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid?
The IUPAC name of 2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid (CID 65254753) is 2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid.
What is the SMILES notation for 2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid?
The canonical SMILES for 2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid is CC(C)(CCCOc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid?
The InChIKey is HLBFTNSLVVRJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-13(2,12(18)19)8-3-9-20-11-6-4-10(5-7-11)14(15,16)17/h4-7H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid?
2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid has a molecular weight of 290.28 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid is sourced from PubChem (CID 65254753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).