[2-bromo-3-(trifluoromethyl)phenyl]methanamine;formic acid

C9H9BrF3NO2 — CID 174979218

IUPAC[2-bromo-3-(trifluoromethyl)phenyl]methanamine;formic acid
SMILESNCc1cccc(C(F)(F)F)c1Br.O=CO
InChIInChI=1S/C8H7BrF3N.CH2O2/c9-7-5(4-13)2-1-3-6(7)8(10,11)12;2-1-3/h1-3H,4,13H2;1H,(H,2,3)
InChIKeyTULQOLGMGRRDGA-UHFFFAOYSA-N
MW300.07 g/mol
LogP2.63
Rot. Bonds1

About [2-bromo-3-(trifluoromethyl)phenyl]methanamine;formic acid

[2-bromo-3-(trifluoromethyl)phenyl]methanamine;formic acid (PubChem CID 174979218) has the molecular formula C9H9BrF3NO2 and a molecular weight of 300.07 g/mol. Its IUPAC name is [2-bromo-3-(trifluoromethyl)phenyl]methanamine;formic acid.

Molecular Properties

Compound Name[2-bromo-3-(trifluoromethyl)phenyl]methanamine;formic acid
PubChem CID174979218
Molecular FormulaC9H9BrF3NO2
Molecular Weight300.07 g/mol
Exact Mass298.98
IUPAC Name[2-bromo-3-(trifluoromethyl)phenyl]methanamine;formic acid
SMILESNCc1cccc(C(F)(F)F)c1Br.O=CO
InChIInChI=1S/C8H7BrF3N.CH2O2/c9-7-5(4-13)2-1-3-6(7)8(10,11)12;2-1-3/h1-3H,4,13H2;1H,(H,2,3)
InChIKeyTULQOLGMGRRDGA-UHFFFAOYSA-N
XLogP2.63
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.07
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-bromo-3-(trifluoromethyl)phenyl]methanamine;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-bromo-3-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 70700248
[2-fluoro-3-[2-(trifluoromethyl)phenyl]phenyl]methanamine
CID 134631455
[3-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]methanamine
CID 134631566
[2-phenyl-3-(trifluoromethyl)phenyl]methanamine
CID 46315138
2-(aminomethyl)-6-(trifluoromethyl)benzonitrile
CID 86617537
[4-(aminomethyl)phenyl]methanamine;2-hydroxy-3-(trifluoromethyl)benzaldehyde
CID 175602654
2,2,2-trifluoroacetic acid;[2-[2-(trifluoromethyl)phenyl]phenyl]methanamine
CID 162318731
[2-bromo-3-nitro-4-(trifluoromethyl)phenyl]methanamine
CID 171011627
[2-bromo-6-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 119018838
1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
CID 167311067
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
2-[2-(trifluoromethyl)phenyl]acetyl bromide
CID 141376906

Frequently Asked Questions

What is the IUPAC name of [2-bromo-3-(trifluoromethyl)phenyl]methanamine;formic acid?
The IUPAC name of [2-bromo-3-(trifluoromethyl)phenyl]methanamine;formic acid (CID 174979218) is [2-bromo-3-(trifluoromethyl)phenyl]methanamine;formic acid.
What is the SMILES notation for [2-bromo-3-(trifluoromethyl)phenyl]methanamine;formic acid?
The canonical SMILES for [2-bromo-3-(trifluoromethyl)phenyl]methanamine;formic acid is NCc1cccc(C(F)(F)F)c1Br.O=CO.
What is the InChIKey of [2-bromo-3-(trifluoromethyl)phenyl]methanamine;formic acid?
The InChIKey is TULQOLGMGRRDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3N.CH2O2/c9-7-5(4-13)2-1-3-6(7)8(10,11)12;2-1-3/h1-3H,4,13H2;1H,(H,2,3).
What are the key properties of [2-bromo-3-(trifluoromethyl)phenyl]methanamine;formic acid?
[2-bromo-3-(trifluoromethyl)phenyl]methanamine;formic acid has a molecular weight of 300.07 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-3-(trifluoromethyl)phenyl]methanamine;formic acid is sourced from PubChem (CID 174979218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).