2-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]hexanoic acid

C15H19F3O4 — CID 56984986

IUPAC2-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]hexanoic acid
SMILESCCCCC(OC(c1ccc(OC)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C15H19F3O4/c1-3-4-5-12(14(19)20)22-13(15(16,17)18)10-6-8-11(21-2)9-7-10/h6-9,12-13H,3-5H2,1-2H3,(H,19,20)
InChIKeyUHQSKXODPCIZMD-UHFFFAOYSA-N
MW320.31 g/mol
LogP3.96
Rot. Bonds8

About 2-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]hexanoic acid

2-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]hexanoic acid (PubChem CID 56984986) has the molecular formula C15H19F3O4 and a molecular weight of 320.31 g/mol. Its IUPAC name is 2-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]hexanoic acid.

Molecular Properties

Compound Name2-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]hexanoic acid
PubChem CID56984986
Molecular FormulaC15H19F3O4
Molecular Weight320.31 g/mol
Exact Mass320.12
IUPAC Name2-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]hexanoic acid
SMILESCCCCC(OC(c1ccc(OC)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C15H19F3O4/c1-3-4-5-12(14(19)20)22-13(15(16,17)18)10-6-8-11(21-2)9-7-10/h6-9,12-13H,3-5H2,1-2H3,(H,19,20)
InChIKeyUHQSKXODPCIZMD-UHFFFAOYSA-N
XLogP3.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2,2-trifluoro-1-phenylethoxy)pentanoic acid
CID 57287807
2-(4-methoxyphenyl)hexanoate
CID 19815864
(2R)-2-(4-propan-2-ylphenoxy)hexanoic acid
CID 124564856
1-(4-methoxyphenyl)pentan-1-ol
CID 10176510
1-methoxy-4-nonan-5-ylbenzene
CID 14937032
(2S)-2-[2-(4-methoxyphenyl)propanoylamino]hexanoic acid
CID 120614449
2-[2-(4-methoxyphenyl)propylamino]hexanoic acid
CID 122039668
(2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid
CID 125456327
1-[(2R)-hexan-2-yl]-4-methoxybenzene
CID 134898534
(4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one
CID 125476618
(2R)-2-phenoxyhexanoic acid
CID 71401043
(2S)-2-methoxyhexanoic acid
CID 129373931

Frequently Asked Questions

What is the IUPAC name of 2-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]hexanoic acid?
The IUPAC name of 2-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]hexanoic acid (CID 56984986) is 2-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]hexanoic acid.
What is the SMILES notation for 2-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]hexanoic acid?
The canonical SMILES for 2-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]hexanoic acid is CCCCC(OC(c1ccc(OC)cc1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]hexanoic acid?
The InChIKey is UHQSKXODPCIZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O4/c1-3-4-5-12(14(19)20)22-13(15(16,17)18)10-6-8-11(21-2)9-7-10/h6-9,12-13H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 2-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]hexanoic acid?
2-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]hexanoic acid has a molecular weight of 320.31 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]hexanoic acid is sourced from PubChem (CID 56984986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).