2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropanoic acid

C11H10BrF3O3 — CID 103372380

IUPAC2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropanoic acid
SMILESCc1cc(OCC(C(=O)O)C(F)(F)F)ccc1Br
InChIInChI=1S/C11H10BrF3O3/c1-6-4-7(2-3-9(6)12)18-5-8(10(16)17)11(13,14)15/h2-4,8H,5H2,1H3,(H,16,17)
InChIKeyVVPHMNBJXIFOCY-UHFFFAOYSA-N
MW327.10 g/mol
LogP3.40
Rot. Bonds4

About 2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropanoic acid

2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103372380) has the molecular formula C11H10BrF3O3 and a molecular weight of 327.10 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103372380
Molecular FormulaC11H10BrF3O3
Molecular Weight327.10 g/mol
Exact Mass325.98
IUPAC Name2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropanoic acid
SMILESCc1cc(OCC(C(=O)O)C(F)(F)F)ccc1Br
InChIInChI=1S/C11H10BrF3O3/c1-6-4-7(2-3-9(6)12)18-5-8(10(16)17)11(13,14)15/h2-4,8H,5H2,1H3,(H,16,17)
InChIKeyVVPHMNBJXIFOCY-UHFFFAOYSA-N
XLogP3.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.10
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropanoic acid (CID 103372380) is 2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropanoic acid is Cc1cc(OCC(C(=O)O)C(F)(F)F)ccc1Br.
What is the InChIKey of 2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is VVPHMNBJXIFOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O3/c1-6-4-7(2-3-9(6)12)18-5-8(10(16)17)11(13,14)15/h2-4,8H,5H2,1H3,(H,16,17).
What are the key properties of 2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropanoic acid?
2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 327.10 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103372380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).