2-(2,2,2-trifluoro-1-phenylethoxy)pentanoic acid

C13H15F3O3 — CID 57287807

IUPAC2-(2,2,2-trifluoro-1-phenylethoxy)pentanoic acid
SMILESCCCC(OC(c1ccccc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H15F3O3/c1-2-6-10(12(17)18)19-11(13(14,15)16)9-7-4-3-5-8-9/h3-5,7-8,10-11H,2,6H2,1H3,(H,17,18)
InChIKeyCFAMECCZPWWUBV-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.56
Rot. Bonds6

About 2-(2,2,2-trifluoro-1-phenylethoxy)pentanoic acid

2-(2,2,2-trifluoro-1-phenylethoxy)pentanoic acid (PubChem CID 57287807) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2-(2,2,2-trifluoro-1-phenylethoxy)pentanoic acid.

Molecular Properties

Compound Name2-(2,2,2-trifluoro-1-phenylethoxy)pentanoic acid
PubChem CID57287807
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name2-(2,2,2-trifluoro-1-phenylethoxy)pentanoic acid
SMILESCCCC(OC(c1ccccc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H15F3O3/c1-2-6-10(12(17)18)19-11(13(14,15)16)9-7-4-3-5-8-9/h3-5,7-8,10-11H,2,6H2,1H3,(H,17,18)
InChIKeyCFAMECCZPWWUBV-UHFFFAOYSA-N
XLogP3.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]hexanoic acid
CID 56984986
(2R)-2-(2,2-diphenylacetyl)oxypentanoic acid
CID 66664989
(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate
CID 90981293
2-(2,2,2-trifluoro-1-phenylethoxy)acetic acid
CID 2833951
ethyl 2-benzhydryloxypentanoate
CID 22159721
ethyl 3,3,3-trifluoro-2-phenylpropanoate
CID 10399031
1-O-propyl 4-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91730810
(2S)-2-(2-fluorophenoxy)pentanoic acid
CID 40801009
(2,2,2-trifluoro-1-methoxyethyl)benzene
CID 15275027
2-(benzenecarbonothioyloxy)pentanoic acid
CID 174841835
[(1R)-2,2,2-trifluoro-1-phenylethyl] 2-chloroacetate
CID 14113255
ethane;[(2S)-1,1,1-trifluoropentan-2-yl]benzene
CID 170769843

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoro-1-phenylethoxy)pentanoic acid?
The IUPAC name of 2-(2,2,2-trifluoro-1-phenylethoxy)pentanoic acid (CID 57287807) is 2-(2,2,2-trifluoro-1-phenylethoxy)pentanoic acid.
What is the SMILES notation for 2-(2,2,2-trifluoro-1-phenylethoxy)pentanoic acid?
The canonical SMILES for 2-(2,2,2-trifluoro-1-phenylethoxy)pentanoic acid is CCCC(OC(c1ccccc1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-(2,2,2-trifluoro-1-phenylethoxy)pentanoic acid?
The InChIKey is CFAMECCZPWWUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-2-6-10(12(17)18)19-11(13(14,15)16)9-7-4-3-5-8-9/h3-5,7-8,10-11H,2,6H2,1H3,(H,17,18).
What are the key properties of 2-(2,2,2-trifluoro-1-phenylethoxy)pentanoic acid?
2-(2,2,2-trifluoro-1-phenylethoxy)pentanoic acid has a molecular weight of 276.25 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoro-1-phenylethoxy)pentanoic acid is sourced from PubChem (CID 57287807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).