4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid

C9H6BrF3O3 — CID 59581703

IUPAC4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid
SMILESO=C(O)c1ccc(Br)c(OCC(F)(F)F)c1
InChIInChI=1S/C9H6BrF3O3/c10-6-2-1-5(8(14)15)3-7(6)16-4-9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKeyRMYYCPPLIIKPBI-UHFFFAOYSA-N
MW299.04 g/mol
LogP3.09
Rot. Bonds3

About 4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid

4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid (PubChem CID 59581703) has the molecular formula C9H6BrF3O3 and a molecular weight of 299.04 g/mol. Its IUPAC name is 4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid
PubChem CID59581703
Molecular FormulaC9H6BrF3O3
Molecular Weight299.04 g/mol
Exact Mass297.95
IUPAC Name4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid
SMILESO=C(O)c1ccc(Br)c(OCC(F)(F)F)c1
InChIInChI=1S/C9H6BrF3O3/c10-6-2-1-5(8(14)15)3-7(6)16-4-9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKeyRMYYCPPLIIKPBI-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22707049
4-bromo-3-(methoxymethoxy)benzoic acid
CID 69238735
4-bromo-3-(3,3-difluoropropoxy)benzoic acid
CID 59581728
4-bromo-3-(2,2,2-trifluoroethoxy)aniline
CID 99770357
3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 63051967
3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 62034237
4-bromo-3-(difluoromethoxy)benzoic acid;ethane
CID 144822907
3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid
CID 43622512
3-bromo-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid
CID 103206033
4-bromo-3-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
CID 114103812
2,6-bis(2,2,2-trifluoroethoxy)benzoic acid
CID 21493157
4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid
CID 114103815

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid?
The IUPAC name of 4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid (CID 59581703) is 4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid.
What is the SMILES notation for 4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid?
The canonical SMILES for 4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid is O=C(O)c1ccc(Br)c(OCC(F)(F)F)c1.
What is the InChIKey of 4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid?
The InChIKey is RMYYCPPLIIKPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O3/c10-6-2-1-5(8(14)15)3-7(6)16-4-9(11,12)13/h1-3H,4H2,(H,14,15).
What are the key properties of 4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid?
4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid has a molecular weight of 299.04 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid is sourced from PubChem (CID 59581703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).