2-[3-bromo-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid

C9H6BrF3O4 — CID 170997689

IUPAC2-[3-bromo-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C9H6BrF3O4/c10-5-3-4(7(14)8(15)16)1-2-6(5)17-9(11,12)13/h1-3,7,14H,(H,15,16)
InChIKeyLKSDAMVQXSIUSR-UHFFFAOYSA-N
MW315.04 g/mol
LogP2.47
Rot. Bonds3

About 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid

2-[3-bromo-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid (PubChem CID 170997689) has the molecular formula C9H6BrF3O4 and a molecular weight of 315.04 g/mol. Its IUPAC name is 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-bromo-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
PubChem CID170997689
Molecular FormulaC9H6BrF3O4
Molecular Weight315.04 g/mol
Exact Mass313.94
IUPAC Name2-[3-bromo-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C9H6BrF3O4/c10-5-3-4(7(14)8(15)16)1-2-6(5)17-9(11,12)13/h1-3,7,14H,(H,15,16)
InChIKeyLKSDAMVQXSIUSR-UHFFFAOYSA-N
XLogP2.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.04
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-2-[3-sulfanyl-4-(trifluoromethoxy)phenyl]acetic acid
CID 170999310
2-[3-(2-bromopropanoyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134657995
2-hydroxy-2-[3-(2-oxopropyl)-4-(trifluoromethoxy)phenyl]acetic acid
CID 134658013
2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid
CID 134656054
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577
2-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-hydroxyacetic acid
CID 118835656
[3-bromo-4-(trifluoromethoxy)phenyl]carbamic acid
CID 23139549
2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134657969
2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 102714206
(3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 103548217
(3S)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 103548218
3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one
CID 107336752

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid (CID 170997689) is 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid is O=C(O)C(O)c1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
The InChIKey is LKSDAMVQXSIUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O4/c10-5-3-4(7(14)8(15)16)1-2-6(5)17-9(11,12)13/h1-3,7,14H,(H,15,16).
What are the key properties of 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
2-[3-bromo-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid has a molecular weight of 315.04 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 170997689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).