2-bromo-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol

C14H11BrF3NOS — CID 61390864

IUPAC2-bromo-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol
SMILESOc1c(Br)cccc1CNc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H11BrF3NOS/c15-12-3-1-2-9(13(12)20)8-19-10-4-6-11(7-5-10)21-14(16,17)18/h1-7,19-20H,8H2
InChIKeyXFCBAZONLNRFCZ-UHFFFAOYSA-N
MW378.21 g/mol
LogP5.38
Rot. Bonds4

About 2-bromo-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol

2-bromo-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol (PubChem CID 61390864) has the molecular formula C14H11BrF3NOS and a molecular weight of 378.21 g/mol. Its IUPAC name is 2-bromo-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol
PubChem CID61390864
Molecular FormulaC14H11BrF3NOS
Molecular Weight378.21 g/mol
Exact Mass376.97
IUPAC Name2-bromo-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol
SMILESOc1c(Br)cccc1CNc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H11BrF3NOS/c15-12-3-1-2-9(13(12)20)8-19-10-4-6-11(7-5-10)21-14(16,17)18/h1-7,19-20H,8H2
InChIKeyXFCBAZONLNRFCZ-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'}

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Related Compounds

2-fluoro-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 115951327
2-bromo-6-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 61390902
2-[[4-(trifluoromethylsulfanyl)anilino]methyl]aniline
CID 66385265
2-bromo-6-[(3,5-difluoroanilino)methyl]phenol
CID 61389992
2-bromo-6-[[(6-fluoro-3-pyridinyl)amino]methyl]phenol
CID 103934212
2-bromo-6-[(3-bromo-4-methylanilino)methyl]phenol
CID 63333631
methyl N-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]carbamate
CID 61391356
3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
CID 61390106
N-[3-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]acetamide
CID 61390209
2-bromo-6-[[4-(2-methoxyethoxy)anilino]methyl]phenol
CID 61391221
2,6-dibromo-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
CID 107597318
2-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenoxy]acetamide
CID 61390811

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol (CID 61390864) is 2-bromo-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol is Oc1c(Br)cccc1CNc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-bromo-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol?
The InChIKey is XFCBAZONLNRFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NOS/c15-12-3-1-2-9(13(12)20)8-19-10-4-6-11(7-5-10)21-14(16,17)18/h1-7,19-20H,8H2.
What are the key properties of 2-bromo-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol?
2-bromo-6-[[4-(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-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol is sourced from PubChem (CID 61390864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).