2-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]acetic acid

C11H11F3O3 — CID 97180308

IUPAC2-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]acetic acid
SMILESCc1ccc([C@H](OCC(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O3/c1-7-2-4-8(5-3-7)10(11(12,13)14)17-6-9(15)16/h2-5,10H,6H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyYOMDQDVFWTVOEX-JTQLQIEISA-N
MW248.20 g/mol
LogP2.70
Rot. Bonds4

About 2-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]acetic acid

2-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]acetic acid (PubChem CID 97180308) has the molecular formula C11H11F3O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is 2-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]acetic acid
PubChem CID97180308
Molecular FormulaC11H11F3O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Name2-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]acetic acid
SMILESCc1ccc([C@H](OCC(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O3/c1-7-2-4-8(5-3-7)10(11(12,13)14)17-6-9(15)16/h2-5,10H,6H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyYOMDQDVFWTVOEX-JTQLQIEISA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzyl lactate
CID 98054
(Benzyloxy)acetic acid
CID 290301
Benzhydryloxyacetic acid
CID 597513
2-(Benzyloxy)propanoic acid
CID 245987
Mosher's acid
CID 86531
Ethyl 2-(benzyloxy)acetate
CID 290299
2-((4-Methylphenyl)methoxy)acetic acid
CID 13270780
Benzyl 2-hydroxyacetate
CID 561337
Methyl 2-(benzyloxy)propanoate
CID 561764
(R)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid
CID 2723917
alpha-Methoxy-alpha-trifluoromethylphenylacetic acid, (-)-
CID 6992788
benzyl (2S)-2-hydroxypropanoate
CID 11052238

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]acetic acid?
The IUPAC name of 2-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]acetic acid (CID 97180308) is 2-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]acetic acid.
What is the SMILES notation for 2-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]acetic acid?
The canonical SMILES for 2-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]acetic acid is Cc1ccc([C@H](OCC(=O)O)C(F)(F)F)cc1.
What is the InChIKey of 2-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]acetic acid?
The InChIKey is YOMDQDVFWTVOEX-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11F3O3/c1-7-2-4-8(5-3-7)10(11(12,13)14)17-6-9(15)16/h2-5,10H,6H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of 2-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]acetic acid?
2-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]acetic acid has a molecular weight of 248.20 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]acetic acid is sourced from PubChem (CID 97180308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).