N-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline

C16H17BrFNO — CID 28969532

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NCc2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C16H17BrFNO/c1-11(2)20-14-6-4-13(5-7-14)19-10-12-3-8-16(18)15(17)9-12/h3-9,11,19H,10H2,1-2H3
InChIKeySDRBVQRQJQVKOG-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.99
Rot. Bonds5

About N-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline

N-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline (PubChem CID 28969532) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline
PubChem CID28969532
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NCc2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C16H17BrFNO/c1-11(2)20-14-6-4-13(5-7-14)19-10-12-3-8-16(18)15(17)9-12/h3-9,11,19H,10H2,1-2H3
InChIKeySDRBVQRQJQVKOG-UHFFFAOYSA-N
XLogP4.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline (CID 28969532) is N-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline is CC(C)Oc1ccc(NCc2ccc(F)c(Br)c2)cc1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline?
The InChIKey is SDRBVQRQJQVKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-11(2)20-14-6-4-13(5-7-14)19-10-12-3-8-16(18)15(17)9-12/h3-9,11,19H,10H2,1-2H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline?
N-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline has a molecular weight of 338.22 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline is sourced from PubChem (CID 28969532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).