4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid

C12H13F3O3 — CID 82262809

IUPAC4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
SMILESCOc1ccc(C(F)(F)F)cc1CCCC(=O)O
InChIInChI=1S/C12H13F3O3/c1-18-10-6-5-9(12(13,14)15)7-8(10)3-2-4-11(16)17/h5-7H,2-4H2,1H3,(H,16,17)
InChIKeyPEABYUADHKHARR-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.12
Rot. Bonds5

About 4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid

4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 82262809) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
PubChem CID82262809
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
SMILESCOc1ccc(C(F)(F)F)cc1CCCC(=O)O
InChIInChI=1S/C12H13F3O3/c1-18-10-6-5-9(12(13,14)15)7-8(10)3-2-4-11(16)17/h5-7H,2-4H2,1H3,(H,16,17)
InChIKeyPEABYUADHKHARR-UHFFFAOYSA-N
XLogP3.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[2-methoxy-5-(trifluoromethyl)phenyl]pentan-2-one
CID 83921023
3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 84704416
5-[2-methoxy-4-(trifluoromethyl)phenyl]pentan-2-one
CID 83921366
4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid
CID 82262810
4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid
CID 117433758
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
2-[2-butyl-5-(trifluoromethyl)phenyl]acetic acid
CID 73333008
3-[2-methoxy-5-(trifluoromethyl)phenyl]propyl thiocyanate
CID 112717086
4-[2-methoxy-4-(trifluoromethyl)phenyl]butanethioamide
CID 83921419
2-[2-(methoxymethyl)-5-(trifluoromethyl)phenyl]acetic acid
CID 91883910
4-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]butanoic acid
CID 117471835
2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetic acid
CID 82262840

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid (CID 82262809) is 4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid is COc1ccc(C(F)(F)F)cc1CCCC(=O)O.
What is the InChIKey of 4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is PEABYUADHKHARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-18-10-6-5-9(12(13,14)15)7-8(10)3-2-4-11(16)17/h5-7H,2-4H2,1H3,(H,16,17).
What are the key properties of 4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid?
4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 262.23 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 82262809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).