(3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid

C12H10F6O3 — CID 103548042

IUPAC(3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid
SMILESC[C@@H](CC(=O)O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F6O3/c1-6(2-10(19)20)21-9-4-7(11(13,14)15)3-8(5-9)12(16,17)18/h3-6H,2H2,1H3,(H,19,20)/t6-/m0/s1
InChIKeyMFTOSPGDTYXFDV-LURJTMIESA-N
MW316.20 g/mol
LogP3.97
Rot. Bonds4

About (3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid

(3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid (PubChem CID 103548042) has the molecular formula C12H10F6O3 and a molecular weight of 316.20 g/mol. Its IUPAC name is (3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid
PubChem CID103548042
Molecular FormulaC12H10F6O3
Molecular Weight316.20 g/mol
Exact Mass316.05
IUPAC Name(3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid
SMILESC[C@@H](CC(=O)O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F6O3/c1-6(2-10(19)20)21-9-4-7(11(13,14)15)3-8(5-9)12(16,17)18/h3-6H,2H2,1H3,(H,19,20)/t6-/m0/s1
InChIKeyMFTOSPGDTYXFDV-LURJTMIESA-N
XLogP3.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-Methylphenoxy)propanoic acid
CID 281331
2-[4-Fluoro-3-(trifluoromethyl)phenoxy]butanoic acid
CID 14391760
4-(3-Methylphenoxy)butanoic acid
CID 1622624
3-(2,6-Dimethylphenoxy)propanoic acid
CID 16772068
2,6-bis(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9901319
(S)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10038859
6-ethyl-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 11196915
6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 11500030
(2S)-8-Ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-1-benzopyran-3-carboxylic acid
CID 11544925
(R)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11552163
(S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11649854
6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 21883595

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid?
The IUPAC name of (3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid (CID 103548042) is (3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid.
What is the SMILES notation for (3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid?
The canonical SMILES for (3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid is C[C@@H](CC(=O)O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid?
The InChIKey is MFTOSPGDTYXFDV-LURJTMIESA-N. The full InChI is InChI=1S/C12H10F6O3/c1-6(2-10(19)20)21-9-4-7(11(13,14)15)3-8(5-9)12(16,17)18/h3-6H,2H2,1H3,(H,19,20)/t6-/m0/s1.
What are the key properties of (3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid?
(3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid has a molecular weight of 316.20 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid is sourced from PubChem (CID 103548042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).