5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid

C9H6BrF3O3 — CID 170909659

IUPAC5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(CBr)ccc1OC(F)(F)F
InChIInChI=1S/C9H6BrF3O3/c10-4-5-1-2-7(16-9(11,12)13)6(3-5)8(14)15/h1-3H,4H2,(H,14,15)
InChIKeyYESDBDJKOGNQDH-UHFFFAOYSA-N
MW299.04 g/mol
LogP3.18
Rot. Bonds3

About 5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid

5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid (PubChem CID 170909659) has the molecular formula C9H6BrF3O3 and a molecular weight of 299.04 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid
PubChem CID170909659
Molecular FormulaC9H6BrF3O3
Molecular Weight299.04 g/mol
Exact Mass297.95
IUPAC Name5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(CBr)ccc1OC(F)(F)F
InChIInChI=1S/C9H6BrF3O3/c10-4-5-1-2-7(16-9(11,12)13)6(3-5)8(14)15/h1-3H,4H2,(H,14,15)
InChIKeyYESDBDJKOGNQDH-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bromo-1-[5-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616002
4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
5-(4-methylthiophen-2-yl)-2-(trifluoromethoxy)benzoic acid
CID 172650133
2-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethanone
CID 170998245
2-bromo-1-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998979
3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one
CID 107336752
4-[4-(bromomethyl)phenyl]-2-chloro-1-(trifluoromethoxy)benzene
CID 44627771
4-[[carboxymethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]phthalic acid
CID 122189632
1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
CID 70699568
5-bromo-2-(trifluoromethoxy)benzamide
CID 155804273
4-amino-2-bromo-5-(trifluoromethoxy)benzoic acid
CID 118829327
1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 122036320

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid?
The IUPAC name of 5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid (CID 170909659) is 5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid is O=C(O)c1cc(CBr)ccc1OC(F)(F)F.
What is the InChIKey of 5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid?
The InChIKey is YESDBDJKOGNQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O3/c10-4-5-1-2-7(16-9(11,12)13)6(3-5)8(14)15/h1-3H,4H2,(H,14,15).
What are the key properties of 5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid?
5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid has a molecular weight of 299.04 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 170909659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).