(3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid

C11H10BrF3O4 — CID 103548217

IUPAC(3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
SMILESC[C@H](CC(=O)O)Oc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H10BrF3O4/c1-6(4-10(16)17)18-7-2-3-9(8(12)5-7)19-11(13,14)15/h2-3,5-6H,4H2,1H3,(H,16,17)/t6-/m1/s1
InChIKeyNZKOYDCXYAWNON-ZCFIWIBFSA-N
MW343.10 g/mol
LogP3.59
Rot. Bonds5

About (3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid

(3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid (PubChem CID 103548217) has the molecular formula C11H10BrF3O4 and a molecular weight of 343.10 g/mol. Its IUPAC name is (3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
PubChem CID103548217
Molecular FormulaC11H10BrF3O4
Molecular Weight343.10 g/mol
Exact Mass341.97
IUPAC Name(3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
SMILESC[C@H](CC(=O)O)Oc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H10BrF3O4/c1-6(4-10(16)17)18-7-2-3-9(8(12)5-7)19-11(13,14)15/h2-3,5-6H,4H2,1H3,(H,16,17)/t6-/m1/s1
InChIKeyNZKOYDCXYAWNON-ZCFIWIBFSA-N
XLogP3.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.10
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 103548218
2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 102714206
4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 102714204
(3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid
CID 103548086
(3R)-3-(2-bromo-4-chlorophenoxy)butanoic acid
CID 103547713
2-[2-bromo-4-(trifluoromethoxy)phenoxy]-N-propan-2-ylacetamide
CID 165412358
(3R)-3-(3-bromo-4-methoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 170430274
(3S)-3-[4-(hydroxymethyl)phenoxy]butanoic acid
CID 103547969
2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethanol
CID 102674568
3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one
CID 107336752
(3S)-3-(2-bromophenoxy)butanoic acid
CID 71742862
(3S)-3-(4-bromo-3,5-dimethylphenoxy)butanoic acid
CID 107722370

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid?
The IUPAC name of (3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid (CID 103548217) is (3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid.
What is the SMILES notation for (3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid?
The canonical SMILES for (3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid is C[C@H](CC(=O)O)Oc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of (3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid?
The InChIKey is NZKOYDCXYAWNON-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H10BrF3O4/c1-6(4-10(16)17)18-7-2-3-9(8(12)5-7)19-11(13,14)15/h2-3,5-6H,4H2,1H3,(H,16,17)/t6-/m1/s1.
What are the key properties of (3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid?
(3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid has a molecular weight of 343.10 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid is sourced from PubChem (CID 103548217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).