4-amino-3-bromo-5-(trifluoromethyl)benzoic acid;hydrochloride

C8H6BrClF3NO2 — CID 70624038

IUPAC4-amino-3-bromo-5-(trifluoromethyl)benzoic acid;hydrochloride
SMILESCl.Nc1c(Br)cc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C8H5BrF3NO2.ClH/c9-5-2-3(7(14)15)1-4(6(5)13)8(10,11)12;/h1-2H,13H2,(H,14,15);1H
InChIKeyCAPABDMBTMKPRC-UHFFFAOYSA-N
MW320.49 g/mol
LogP3.17
Rot. Bonds1

About 4-amino-3-bromo-5-(trifluoromethyl)benzoic acid;hydrochloride

4-amino-3-bromo-5-(trifluoromethyl)benzoic acid;hydrochloride (PubChem CID 70624038) has the molecular formula C8H6BrClF3NO2 and a molecular weight of 320.49 g/mol. Its IUPAC name is 4-amino-3-bromo-5-(trifluoromethyl)benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-amino-3-bromo-5-(trifluoromethyl)benzoic acid;hydrochloride
PubChem CID70624038
Molecular FormulaC8H6BrClF3NO2
Molecular Weight320.49 g/mol
Exact Mass318.92
IUPAC Name4-amino-3-bromo-5-(trifluoromethyl)benzoic acid;hydrochloride
SMILESCl.Nc1c(Br)cc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C8H5BrF3NO2.ClH/c9-5-2-3(7(14)15)1-4(6(5)13)8(10,11)12;/h1-2H,13H2,(H,14,15);1H
InChIKeyCAPABDMBTMKPRC-UHFFFAOYSA-N
XLogP3.17
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.49
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-5-(trifluoromethyl)benzoic acid;hydrochloride?
The IUPAC name of 4-amino-3-bromo-5-(trifluoromethyl)benzoic acid;hydrochloride (CID 70624038) is 4-amino-3-bromo-5-(trifluoromethyl)benzoic acid;hydrochloride.
What is the SMILES notation for 4-amino-3-bromo-5-(trifluoromethyl)benzoic acid;hydrochloride?
The canonical SMILES for 4-amino-3-bromo-5-(trifluoromethyl)benzoic acid;hydrochloride is Cl.Nc1c(Br)cc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-amino-3-bromo-5-(trifluoromethyl)benzoic acid;hydrochloride?
The InChIKey is CAPABDMBTMKPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO2.ClH/c9-5-2-3(7(14)15)1-4(6(5)13)8(10,11)12;/h1-2H,13H2,(H,14,15);1H.
What are the key properties of 4-amino-3-bromo-5-(trifluoromethyl)benzoic acid;hydrochloride?
4-amino-3-bromo-5-(trifluoromethyl)benzoic acid;hydrochloride has a molecular weight of 320.49 g/mol, XLogP of 3.17, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-5-(trifluoromethyl)benzoic acid;hydrochloride is sourced from PubChem (CID 70624038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).