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

C14H11BrF3NO — CID 107286631

IUPAC2-[[5-bromo-2-(trifluoromethyl)anilino]methyl]phenol
SMILESOc1ccccc1CNc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C14H11BrF3NO/c15-10-5-6-11(14(16,17)18)12(7-10)19-8-9-3-1-2-4-13(9)20/h1-7,19-20H,8H2
InChIKeyOWGWUICQVXRIQD-UHFFFAOYSA-N
MW346.15 g/mol
LogP4.79
Rot. Bonds3

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

2-[[5-bromo-2-(trifluoromethyl)anilino]methyl]phenol (PubChem CID 107286631) has the molecular formula C14H11BrF3NO and a molecular weight of 346.15 g/mol. Its IUPAC name is 2-[[5-bromo-2-(trifluoromethyl)anilino]methyl]phenol.

Molecular Properties

Compound Name2-[[5-bromo-2-(trifluoromethyl)anilino]methyl]phenol
PubChem CID107286631
Molecular FormulaC14H11BrF3NO
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC Name2-[[5-bromo-2-(trifluoromethyl)anilino]methyl]phenol
SMILESOc1ccccc1CNc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C14H11BrF3NO/c15-10-5-6-11(14(16,17)18)12(7-10)19-8-9-3-1-2-4-13(9)20/h1-7,19-20H,8H2
InChIKeyOWGWUICQVXRIQD-UHFFFAOYSA-N
XLogP4.79
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)aniline
CID 107286070
5-bromo-N-[2-(2-fluorophenyl)ethyl]-2-(trifluoromethyl)aniline
CID 107285856
N-[(2-aminophenyl)methyl]-4-bromo-2-(trifluoromethyl)aniline
CID 65485190
5-bromo-N-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)aniline
CID 107286219
5-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 107285802
5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 107286470
4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol
CID 107286675
5-bromo-N-(2-phenylpropyl)-2-(trifluoromethyl)aniline
CID 107286537
4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687054
N-benzyl-4-bromo-2-(trifluoromethyl)aniline
CID 60792374
5-bromo-N-butyl-2-(trifluoromethyl)aniline
CID 107285846
5-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethyl)aniline
CID 114184328

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(trifluoromethyl)anilino]methyl]phenol?
The IUPAC name of 2-[[5-bromo-2-(trifluoromethyl)anilino]methyl]phenol (CID 107286631) is 2-[[5-bromo-2-(trifluoromethyl)anilino]methyl]phenol.
What is the SMILES notation for 2-[[5-bromo-2-(trifluoromethyl)anilino]methyl]phenol?
The canonical SMILES for 2-[[5-bromo-2-(trifluoromethyl)anilino]methyl]phenol is Oc1ccccc1CNc1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 2-[[5-bromo-2-(trifluoromethyl)anilino]methyl]phenol?
The InChIKey is OWGWUICQVXRIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO/c15-10-5-6-11(14(16,17)18)12(7-10)19-8-9-3-1-2-4-13(9)20/h1-7,19-20H,8H2.
What are the key properties of 2-[[5-bromo-2-(trifluoromethyl)anilino]methyl]phenol?
2-[[5-bromo-2-(trifluoromethyl)anilino]methyl]phenol has a molecular weight of 346.15 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(trifluoromethyl)anilino]methyl]phenol is sourced from PubChem (CID 107286631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).