2-(1-aminocyclobutyl)-6-bromo-4-(trifluoromethyl)phenol

C11H11BrF3NO — CID 117494660

IUPAC2-(1-aminocyclobutyl)-6-bromo-4-(trifluoromethyl)phenol
SMILESNC1(c2cc(C(F)(F)F)cc(Br)c2O)CCC1
InChIInChI=1S/C11H11BrF3NO/c12-8-5-6(11(13,14)15)4-7(9(8)17)10(16)2-1-3-10/h4-5,17H,1-3,16H2
InChIKeyTZPVJAREKWGIOF-UHFFFAOYSA-N
MW310.11 g/mol
LogP3.51
Rot. Bonds1

About 2-(1-aminocyclobutyl)-6-bromo-4-(trifluoromethyl)phenol

2-(1-aminocyclobutyl)-6-bromo-4-(trifluoromethyl)phenol (PubChem CID 117494660) has the molecular formula C11H11BrF3NO and a molecular weight of 310.11 g/mol. Its IUPAC name is 2-(1-aminocyclobutyl)-6-bromo-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-(1-aminocyclobutyl)-6-bromo-4-(trifluoromethyl)phenol
PubChem CID117494660
Molecular FormulaC11H11BrF3NO
Molecular Weight310.11 g/mol
Exact Mass309.00
IUPAC Name2-(1-aminocyclobutyl)-6-bromo-4-(trifluoromethyl)phenol
SMILESNC1(c2cc(C(F)(F)F)cc(Br)c2O)CCC1
InChIInChI=1S/C11H11BrF3NO/c12-8-5-6(11(13,14)15)4-7(9(8)17)10(16)2-1-3-10/h4-5,17H,1-3,16H2
InChIKeyTZPVJAREKWGIOF-UHFFFAOYSA-N
XLogP3.51
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 53.51
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-(1-aminocyclobutyl)-6-bromo-4-(trifluoromethyl)phenol?
The IUPAC name of 2-(1-aminocyclobutyl)-6-bromo-4-(trifluoromethyl)phenol (CID 117494660) is 2-(1-aminocyclobutyl)-6-bromo-4-(trifluoromethyl)phenol.
What is the SMILES notation for 2-(1-aminocyclobutyl)-6-bromo-4-(trifluoromethyl)phenol?
The canonical SMILES for 2-(1-aminocyclobutyl)-6-bromo-4-(trifluoromethyl)phenol is NC1(c2cc(C(F)(F)F)cc(Br)c2O)CCC1.
What is the InChIKey of 2-(1-aminocyclobutyl)-6-bromo-4-(trifluoromethyl)phenol?
The InChIKey is TZPVJAREKWGIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO/c12-8-5-6(11(13,14)15)4-7(9(8)17)10(16)2-1-3-10/h4-5,17H,1-3,16H2.
What are the key properties of 2-(1-aminocyclobutyl)-6-bromo-4-(trifluoromethyl)phenol?
2-(1-aminocyclobutyl)-6-bromo-4-(trifluoromethyl)phenol has a molecular weight of 310.11 g/mol, XLogP of 3.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminocyclobutyl)-6-bromo-4-(trifluoromethyl)phenol is sourced from PubChem (CID 117494660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).