3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid

C10H8BrF3O4 — CID 43622512

IUPAC3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid
SMILESCOc1cc(C(=O)O)cc(Br)c1OCC(F)(F)F
InChIInChI=1S/C10H8BrF3O4/c1-17-7-3-5(9(15)16)2-6(11)8(7)18-4-10(12,13)14/h2-3H,4H2,1H3,(H,15,16)
InChIKeyZYWKTYGDMDXVNB-UHFFFAOYSA-N
MW329.07 g/mol
LogP3.10
Rot. Bonds4

About 3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid

3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid (PubChem CID 43622512) has the molecular formula C10H8BrF3O4 and a molecular weight of 329.07 g/mol. Its IUPAC name is 3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid
PubChem CID43622512
Molecular FormulaC10H8BrF3O4
Molecular Weight329.07 g/mol
Exact Mass327.96
IUPAC Name3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid
SMILESCOc1cc(C(=O)O)cc(Br)c1OCC(F)(F)F
InChIInChI=1S/C10H8BrF3O4/c1-17-7-3-5(9(15)16)2-6(11)8(7)18-4-10(12,13)14/h2-3H,4H2,1H3,(H,15,16)
InChIKeyZYWKTYGDMDXVNB-UHFFFAOYSA-N
XLogP3.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.07
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
3-bromo-5-methoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid
CID 116616068
3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid
CID 63191880
3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid
CID 22684628
4-(3-amino-2-methyl-3-oxopropoxy)-3-bromo-5-methoxybenzoic acid
CID 43622519
3-bromo-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid
CID 43622520
3,4-dibromo-5-methoxybenzoic acid
CID 171002426
4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22707049
3-bromo-4-cyano-5-methoxybenzoic acid
CID 131142981
3,5-dibromo-4-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 107738494
3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 60886297
4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 59581703

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid?
The IUPAC name of 3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid (CID 43622512) is 3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid.
What is the SMILES notation for 3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid?
The canonical SMILES for 3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid is COc1cc(C(=O)O)cc(Br)c1OCC(F)(F)F.
What is the InChIKey of 3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid?
The InChIKey is ZYWKTYGDMDXVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O4/c1-17-7-3-5(9(15)16)2-6(11)8(7)18-4-10(12,13)14/h2-3H,4H2,1H3,(H,15,16).
What are the key properties of 3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid?
3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid has a molecular weight of 329.07 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid is sourced from PubChem (CID 43622512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).