2-bromo-6-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]phenol

C17H19BrFNO — CID 61390933

IUPAC2-bromo-6-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]phenol
SMILESCC(C)C(NCc1cccc(Br)c1O)c1ccc(F)cc1
InChIInChI=1S/C17H19BrFNO/c1-11(2)16(12-6-8-14(19)9-7-12)20-10-13-4-3-5-15(18)17(13)21/h3-9,11,16,20-21H,10H2,1-2H3
InChIKeyXQFALUWUPJBUSJ-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.78
Rot. Bonds5

About 2-bromo-6-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]phenol

2-bromo-6-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]phenol (PubChem CID 61390933) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is 2-bromo-6-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]phenol
PubChem CID61390933
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC Name2-bromo-6-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]phenol
SMILESCC(C)C(NCc1cccc(Br)c1O)c1ccc(F)cc1
InChIInChI=1S/C17H19BrFNO/c1-11(2)16(12-6-8-14(19)9-7-12)20-10-13-4-3-5-15(18)17(13)21/h3-9,11,16,20-21H,10H2,1-2H3
InChIKeyXQFALUWUPJBUSJ-UHFFFAOYSA-N
XLogP4.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.78
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-bromo-6-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]phenol (CID 61390933) is 2-bromo-6-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]phenol is CC(C)C(NCc1cccc(Br)c1O)c1ccc(F)cc1.
What is the InChIKey of 2-bromo-6-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]phenol?
The InChIKey is XQFALUWUPJBUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-11(2)16(12-6-8-14(19)9-7-12)20-10-13-4-3-5-15(18)17(13)21/h3-9,11,16,20-21H,10H2,1-2H3.
What are the key properties of 2-bromo-6-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]phenol?
2-bromo-6-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]phenol has a molecular weight of 352.25 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]phenol is sourced from PubChem (CID 61390933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).