2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid

C9H6BrF3O3 — CID 68846463

IUPAC2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C9H6BrF3O3/c10-6-2-1-5(3-8(14)15)7(4-6)16-9(11,12)13/h1-2,4H,3H2,(H,14,15)
InChIKeyLZCJHGIGLFQEDX-UHFFFAOYSA-N
MW299.04 g/mol
LogP2.97
Rot. Bonds3

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

2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 68846463) has the molecular formula C9H6BrF3O3 and a molecular weight of 299.04 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid
PubChem CID68846463
Molecular FormulaC9H6BrF3O3
Molecular Weight299.04 g/mol
Exact Mass297.95
IUPAC Name2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C9H6BrF3O3/c10-6-2-1-5(3-8(14)15)7(4-6)16-9(11,12)13/h1-2,4H,3H2,(H,14,15)
InChIKeyLZCJHGIGLFQEDX-UHFFFAOYSA-N
XLogP2.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.04
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
4-[4-bromo-2-(trifluoromethoxy)phenyl]butan-1-ol
CID 68849504
2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetic acid
CID 170999024
[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamic acid
CID 141176281
3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 103193516
1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one
CID 146011321
2-[2-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]acetic acid
CID 170999461
5-bromo-2-(trifluoromethoxy)benzamide
CID 155804273
2,3-dibromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
CID 146011302
1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
CID 70699568
2-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]acetic acid
CID 170998746
5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one
CID 146011315

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid (CID 68846463) is 2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid is O=C(O)Cc1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is LZCJHGIGLFQEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O3/c10-6-2-1-5(3-8(14)15)7(4-6)16-9(11,12)13/h1-2,4H,3H2,(H,14,15).
What are the key properties of 2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid?
2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 299.04 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 68846463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).