4-bromo-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol

C15H13BrF3NO — CID 107737917

IUPAC4-bromo-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol
SMILESCc1ccc(C(F)(F)F)cc1NCc1cc(Br)ccc1O
InChIInChI=1S/C15H13BrF3NO/c1-9-2-3-11(15(17,18)19)7-13(9)20-8-10-6-12(16)4-5-14(10)21/h2-7,20-21H,8H2,1H3
InChIKeyIFLQGDDKECHRPL-UHFFFAOYSA-N
MW360.17 g/mol
LogP5.09
Rot. Bonds3

About 4-bromo-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol

4-bromo-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol (PubChem CID 107737917) has the molecular formula C15H13BrF3NO and a molecular weight of 360.17 g/mol. Its IUPAC name is 4-bromo-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol
PubChem CID107737917
Molecular FormulaC15H13BrF3NO
Molecular Weight360.17 g/mol
Exact Mass359.01
IUPAC Name4-bromo-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol
SMILESCc1ccc(C(F)(F)F)cc1NCc1cc(Br)ccc1O
InChIInChI=1S/C15H13BrF3NO/c1-9-2-3-11(15(17,18)19)7-13(9)20-8-10-6-12(16)4-5-14(10)21/h2-7,20-21H,8H2,1H3
InChIKeyIFLQGDDKECHRPL-UHFFFAOYSA-N
XLogP5.09
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.17
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-bromo-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol 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

4-fluoro-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol
CID 107694477
2-[(5-bromo-2-methylanilino)methyl]-4-fluorophenol
CID 103947747
2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol
CID 43729647
2-methyl-6-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol
CID 115951717
4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol
CID 107738057
4-[(5-bromo-2-methylanilino)methyl]benzene-1,2,3-triol
CID 103952954
N-[(2,5-dimethylthiophen-3-yl)methyl]-2-methyl-5-(trifluoromethyl)aniline
CID 66480735
4-chloro-2-[[2-fluoro-5-(trifluoromethyl)anilino]methyl]phenol
CID 63463410
N-ethyl-2-methyl-5-(trifluoromethyl)aniline
CID 66480929
4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol
CID 107738011
2-[[5-bromo-2-(trifluoromethyl)anilino]methyl]phenol
CID 107286631
(2S)-1-[2-methyl-5-(trifluoromethyl)anilino]propan-2-ol
CID 106932273

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol (CID 107737917) is 4-bromo-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol is Cc1ccc(C(F)(F)F)cc1NCc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol?
The InChIKey is IFLQGDDKECHRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NO/c1-9-2-3-11(15(17,18)19)7-13(9)20-8-10-6-12(16)4-5-14(10)21/h2-7,20-21H,8H2,1H3.
What are the key properties of 4-bromo-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol?
4-bromo-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol has a molecular weight of 360.17 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol is sourced from PubChem (CID 107737917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).