2-bromo-6-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol

C14H11BrF3NOS — CID 61390902

IUPAC2-bromo-6-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol
SMILESOc1c(Br)cccc1CNc1ccccc1SC(F)(F)F
InChIInChI=1S/C14H11BrF3NOS/c15-10-5-3-4-9(13(10)20)8-19-11-6-1-2-7-12(11)21-14(16,17)18/h1-7,19-20H,8H2
InChIKeyZRMGJAALJYJYPA-UHFFFAOYSA-N
MW378.21 g/mol
LogP5.38
Rot. Bonds4

About 2-bromo-6-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol

2-bromo-6-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol (PubChem CID 61390902) has the molecular formula C14H11BrF3NOS and a molecular weight of 378.21 g/mol. Its IUPAC name is 2-bromo-6-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol
PubChem CID61390902
Molecular FormulaC14H11BrF3NOS
Molecular Weight378.21 g/mol
Exact Mass376.97
IUPAC Name2-bromo-6-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol
SMILESOc1c(Br)cccc1CNc1ccccc1SC(F)(F)F
InChIInChI=1S/C14H11BrF3NOS/c15-10-5-3-4-9(13(10)20)8-19-11-6-1-2-7-12(11)21-14(16,17)18/h1-7,19-20H,8H2
InChIKeyZRMGJAALJYJYPA-UHFFFAOYSA-N
XLogP5.38
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.21
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-6-[[2-(trifluoromethylsulfanyl)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

2-bromo-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 61390864
2-bromo-6-[(2-propan-2-ylanilino)methyl]phenol
CID 61390242
3-chloro-2-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 114317962
2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
CID 61390093
2-bromo-6-[[2-(methoxymethyl)anilino]methyl]phenol
CID 61390986
2-bromo-6-[[2-(ethoxymethyl)anilino]methyl]phenol
CID 61391843
2-bromo-6-[[2-(2-methoxyethyl)anilino]methyl]phenol
CID 102847681
2-bromo-6-[(3-iodo-2-methylanilino)methyl]phenol
CID 114256858
2-bromo-6-[(2-pyrrolidin-1-ylanilino)methyl]phenol
CID 61390907
N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 106528325
N-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 43676654
2-bromo-6-[[(2-chloro-3-pyridinyl)amino]methyl]phenol
CID 61390833

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol (CID 61390902) is 2-bromo-6-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol is Oc1c(Br)cccc1CNc1ccccc1SC(F)(F)F.
What is the InChIKey of 2-bromo-6-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol?
The InChIKey is ZRMGJAALJYJYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NOS/c15-10-5-3-4-9(13(10)20)8-19-11-6-1-2-7-12(11)21-14(16,17)18/h1-7,19-20H,8H2.
What are the key properties of 2-bromo-6-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol?
2-bromo-6-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol has a molecular weight of 378.21 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol is sourced from PubChem (CID 61390902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).