4-(bromomethyl)-3-(trifluoromethyl)benzoic acid

C9H6BrF3O2 — CID 23145893

IUPAC4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C9H6BrF3O2/c10-4-6-2-1-5(8(14)15)3-7(6)9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKeyCMNCOLQPUHQRCN-UHFFFAOYSA-N
MW283.04 g/mol
LogP3.30
Rot. Bonds2

About 4-(bromomethyl)-3-(trifluoromethyl)benzoic acid

4-(bromomethyl)-3-(trifluoromethyl)benzoic acid (PubChem CID 23145893) has the molecular formula C9H6BrF3O2 and a molecular weight of 283.04 g/mol. Its IUPAC name is 4-(bromomethyl)-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
PubChem CID23145893
Molecular FormulaC9H6BrF3O2
Molecular Weight283.04 g/mol
Exact Mass281.95
IUPAC Name4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C9H6BrF3O2/c10-4-6-2-1-5(8(14)15)3-7(6)9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKeyCMNCOLQPUHQRCN-UHFFFAOYSA-N
XLogP3.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.04
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one
CID 118854855
4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid
CID 68848835
4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid
CID 117219352
4-(bromomethyl)-3-(carboxymethyl)benzoic acid
CID 91883839
2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone
CID 91882617
4-(1-bromoethyl)-3-(trifluoromethyl)benzoic acid
CID 174517162
4-amino-3-(trifluoromethyl)benzoic acid
CID 90656922
[4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium
CID 145201928
4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid
CID 139971015
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
4-(bromomethyl)-N-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)benzamide
CID 146622032
1-(bromomethyl)-4-ethylsulfonyl-2-(trifluoromethyl)benzene
CID 67219835

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(bromomethyl)-3-(trifluoromethyl)benzoic acid (CID 23145893) is 4-(bromomethyl)-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(bromomethyl)-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(bromomethyl)-3-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(CBr)c(C(F)(F)F)c1.
What is the InChIKey of 4-(bromomethyl)-3-(trifluoromethyl)benzoic acid?
The InChIKey is CMNCOLQPUHQRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O2/c10-4-6-2-1-5(8(14)15)3-7(6)9(11,12)13/h1-3H,4H2,(H,14,15).
What are the key properties of 4-(bromomethyl)-3-(trifluoromethyl)benzoic acid?
4-(bromomethyl)-3-(trifluoromethyl)benzoic acid has a molecular weight of 283.04 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 23145893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).