2-[(1S)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid

C13H15F3O6 — CID 97180338

IUPAC2-[(1S)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid
SMILESCOc1ccc([C@H](OCC(=O)O)C(F)(F)F)c(OC)c1OC
InChIInChI=1S/C13H15F3O6/c1-19-8-5-4-7(10(20-2)11(8)21-3)12(13(14,15)16)22-6-9(17)18/h4-5,12H,6H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyYCWLCCIJRLQXKG-LBPRGKRZSA-N
MW324.25 g/mol
LogP2.42
Rot. Bonds7

About 2-[(1S)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid

2-[(1S)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid (PubChem CID 97180338) has the molecular formula C13H15F3O6 and a molecular weight of 324.25 g/mol. Its IUPAC name is 2-[(1S)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[(1S)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid
PubChem CID97180338
Molecular FormulaC13H15F3O6
Molecular Weight324.25 g/mol
Exact Mass324.08
IUPAC Name2-[(1S)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid
SMILESCOc1ccc([C@H](OCC(=O)O)C(F)(F)F)c(OC)c1OC
InChIInChI=1S/C13H15F3O6/c1-19-8-5-4-7(10(20-2)11(8)21-3)12(13(14,15)16)22-6-9(17)18/h4-5,12H,6H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyYCWLCCIJRLQXKG-LBPRGKRZSA-N
XLogP2.42
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[(1R)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]methyl]oxirane
CID 97179868
2-(2,2,2-trifluoro-1-phenylethoxy)acetic acid
CID 2833951
3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol
CID 61082565
2-[hydroxy-(2,3,4-trimethoxyphenyl)methyl]butanoic acid
CID 62397627
3-(dimethylamino)-3-(2,3,4-trimethoxyphenyl)propanoic acid
CID 64528349
2-(2-methylpropylamino)-2-(2,3,4-trimethoxyphenyl)acetic acid
CID 61001806
(1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride
CID 171219378
(3R)-3-formamido-3-(2,3,4-trimethoxyphenyl)propanoic acid
CID 78961815
5-amino-3-methyl-5-(2,3,4-trimethoxyphenyl)pentanoic acid
CID 62942194
3-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethoxy]propanoic acid
CID 97180363
2-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid
CID 61327591
(3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide
CID 29059945

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid?
The IUPAC name of 2-[(1S)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid (CID 97180338) is 2-[(1S)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid.
What is the SMILES notation for 2-[(1S)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid?
The canonical SMILES for 2-[(1S)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid is COc1ccc([C@H](OCC(=O)O)C(F)(F)F)c(OC)c1OC.
What is the InChIKey of 2-[(1S)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid?
The InChIKey is YCWLCCIJRLQXKG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15F3O6/c1-19-8-5-4-7(10(20-2)11(8)21-3)12(13(14,15)16)22-6-9(17)18/h4-5,12H,6H2,1-3H3,(H,17,18)/t12-/m0/s1.
What are the key properties of 2-[(1S)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid?
2-[(1S)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid has a molecular weight of 324.25 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid is sourced from PubChem (CID 97180338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).