2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-6-fluorophenol

C14H10BrF4NO — CID 115951715

IUPAC2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-6-fluorophenol
SMILESOc1c(F)cccc1CNc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C14H10BrF4NO/c15-10-4-9(14(17,18)19)5-11(6-10)20-7-8-2-1-3-12(16)13(8)21/h1-6,20-21H,7H2
InChIKeyODJUDFWWNNRBGP-UHFFFAOYSA-N
MW364.14 g/mol
LogP4.92
Rot. Bonds3

About 2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-6-fluorophenol

2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-6-fluorophenol (PubChem CID 115951715) has the molecular formula C14H10BrF4NO and a molecular weight of 364.14 g/mol. Its IUPAC name is 2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-6-fluorophenol.

Molecular Properties

Compound Name2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-6-fluorophenol
PubChem CID115951715
Molecular FormulaC14H10BrF4NO
Molecular Weight364.14 g/mol
Exact Mass362.99
IUPAC Name2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-6-fluorophenol
SMILESOc1c(F)cccc1CNc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C14H10BrF4NO/c15-10-4-9(14(17,18)19)5-11(6-10)20-7-8-2-1-3-12(16)13(8)21/h1-6,20-21H,7H2
InChIKeyODJUDFWWNNRBGP-UHFFFAOYSA-N
XLogP4.92
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.14
LogP ≤ 54.92
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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Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-6-fluorophenol?
The IUPAC name of 2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-6-fluorophenol (CID 115951715) is 2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-6-fluorophenol.
What is the SMILES notation for 2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-6-fluorophenol?
The canonical SMILES for 2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-6-fluorophenol is Oc1c(F)cccc1CNc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-6-fluorophenol?
The InChIKey is ODJUDFWWNNRBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF4NO/c15-10-4-9(14(17,18)19)5-11(6-10)20-7-8-2-1-3-12(16)13(8)21/h1-6,20-21H,7H2.
What are the key properties of 2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-6-fluorophenol?
2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-6-fluorophenol has a molecular weight of 364.14 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-6-fluorophenol is sourced from PubChem (CID 115951715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).