3-[(3-bromo-4-fluorophenyl)methylamino]phenol

C13H11BrFNO — CID 28722849

IUPAC3-[(3-bromo-4-fluorophenyl)methylamino]phenol
SMILESOc1cccc(NCc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C13H11BrFNO/c14-12-6-9(4-5-13(12)15)8-16-10-2-1-3-11(17)7-10/h1-7,16-17H,8H2
InChIKeyBMZRLPRSERQNNY-UHFFFAOYSA-N
MW296.14 g/mol
LogP3.91
Rot. Bonds3

About 3-[(3-bromo-4-fluorophenyl)methylamino]phenol

3-[(3-bromo-4-fluorophenyl)methylamino]phenol (PubChem CID 28722849) has the molecular formula C13H11BrFNO and a molecular weight of 296.14 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorophenyl)methylamino]phenol.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorophenyl)methylamino]phenol
PubChem CID28722849
Molecular FormulaC13H11BrFNO
Molecular Weight296.14 g/mol
Exact Mass295.00
IUPAC Name3-[(3-bromo-4-fluorophenyl)methylamino]phenol
SMILESOc1cccc(NCc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C13H11BrFNO/c14-12-6-9(4-5-13(12)15)8-16-10-2-1-3-11(17)7-10/h1-7,16-17H,8H2
InChIKeyBMZRLPRSERQNNY-UHFFFAOYSA-N
XLogP3.91
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluorophenyl)methylamino]phenol?
The IUPAC name of 3-[(3-bromo-4-fluorophenyl)methylamino]phenol (CID 28722849) is 3-[(3-bromo-4-fluorophenyl)methylamino]phenol.
What is the SMILES notation for 3-[(3-bromo-4-fluorophenyl)methylamino]phenol?
The canonical SMILES for 3-[(3-bromo-4-fluorophenyl)methylamino]phenol is Oc1cccc(NCc2ccc(F)c(Br)c2)c1.
What is the InChIKey of 3-[(3-bromo-4-fluorophenyl)methylamino]phenol?
The InChIKey is BMZRLPRSERQNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO/c14-12-6-9(4-5-13(12)15)8-16-10-2-1-3-11(17)7-10/h1-7,16-17H,8H2.
What are the key properties of 3-[(3-bromo-4-fluorophenyl)methylamino]phenol?
3-[(3-bromo-4-fluorophenyl)methylamino]phenol has a molecular weight of 296.14 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluorophenyl)methylamino]phenol is sourced from PubChem (CID 28722849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).