(2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid

C11H11F3O3 — CID 125456327

IUPAC(2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid
SMILESCOc1ccc([C@@H](CC(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C11H11F3O3/c1-17-8-4-2-7(3-5-8)9(10(15)16)6-11(12,13)14/h2-5,9H,6H2,1H3,(H,15,16)/t9-/m1/s1
InChIKeyJLMDKXYJHMCWKK-SECBINFHSA-N
MW248.20 g/mol
LogP2.82
Rot. Bonds4

About (2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid

(2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid (PubChem CID 125456327) has the molecular formula C11H11F3O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is (2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name(2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid
PubChem CID125456327
Molecular FormulaC11H11F3O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Name(2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid
SMILESCOc1ccc([C@@H](CC(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C11H11F3O3/c1-17-8-4-2-7(3-5-8)9(10(15)16)6-11(12,13)14/h2-5,9H,6H2,1H3,(H,15,16)/t9-/m1/s1
InChIKeyJLMDKXYJHMCWKK-SECBINFHSA-N
XLogP2.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-2-(4-methoxyphenyl)propanoic acid
CID 20555403
(2S)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-phenylbutan-1-one
CID 129404550
4,4,4-trifluoro-2-phenylbutanoic acid
CID 59415192
(2R)-4,4,4-trifluoro-2-[4-(trifluoromethyl)phenyl]butanoic acid
CID 125455508
(2R)-2-(4-methoxyphenyl)pent-4-enoic acid
CID 124577541
3-[4-(4-methoxyphenoxy)phenyl]-2-(4-methoxyphenyl)propanoic acid
CID 20986100
4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methoxyphenyl)-1-phenylheptan-1-one
CID 165389854
(4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one
CID 125476618
(4-methoxyphenyl) 4,4,4-trifluoro-2-iodobutanoate
CID 141312827
3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid
CID 117245121
(2R)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 6951708
3-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)propanoic acid
CID 84752972

Frequently Asked Questions

What is the IUPAC name of (2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid?
The IUPAC name of (2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid (CID 125456327) is (2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid.
What is the SMILES notation for (2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid?
The canonical SMILES for (2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid is COc1ccc([C@@H](CC(F)(F)F)C(=O)O)cc1.
What is the InChIKey of (2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid?
The InChIKey is JLMDKXYJHMCWKK-SECBINFHSA-N. The full InChI is InChI=1S/C11H11F3O3/c1-17-8-4-2-7(3-5-8)9(10(15)16)6-11(12,13)14/h2-5,9H,6H2,1H3,(H,15,16)/t9-/m1/s1.
What are the key properties of (2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid?
(2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid has a molecular weight of 248.20 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid is sourced from PubChem (CID 125456327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).