N-(3-bromo-2-phenylpropyl)-2-fluoro-N-methylaniline

C16H17BrFN — CID 65015357

IUPACN-(3-bromo-2-phenylpropyl)-2-fluoro-N-methylaniline
SMILESCN(CC(CBr)c1ccccc1)c1ccccc1F
InChIInChI=1S/C16H17BrFN/c1-19(16-10-6-5-9-15(16)18)12-14(11-17)13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3
InChIKeyWWYALXAQUWFBIQ-UHFFFAOYSA-N
MW322.22 g/mol
LogP4.44
Rot. Bonds5

About N-(3-bromo-2-phenylpropyl)-2-fluoro-N-methylaniline

N-(3-bromo-2-phenylpropyl)-2-fluoro-N-methylaniline (PubChem CID 65015357) has the molecular formula C16H17BrFN and a molecular weight of 322.22 g/mol. Its IUPAC name is N-(3-bromo-2-phenylpropyl)-2-fluoro-N-methylaniline.

Molecular Properties

Compound NameN-(3-bromo-2-phenylpropyl)-2-fluoro-N-methylaniline
PubChem CID65015357
Molecular FormulaC16H17BrFN
Molecular Weight322.22 g/mol
Exact Mass321.05
IUPAC NameN-(3-bromo-2-phenylpropyl)-2-fluoro-N-methylaniline
SMILESCN(CC(CBr)c1ccccc1)c1ccccc1F
InChIInChI=1S/C16H17BrFN/c1-19(16-10-6-5-9-15(16)18)12-14(11-17)13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3
InChIKeyWWYALXAQUWFBIQ-UHFFFAOYSA-N
XLogP4.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-phenylpropyl)-2-fluoro-N-methylaniline?
The IUPAC name of N-(3-bromo-2-phenylpropyl)-2-fluoro-N-methylaniline (CID 65015357) is N-(3-bromo-2-phenylpropyl)-2-fluoro-N-methylaniline.
What is the SMILES notation for N-(3-bromo-2-phenylpropyl)-2-fluoro-N-methylaniline?
The canonical SMILES for N-(3-bromo-2-phenylpropyl)-2-fluoro-N-methylaniline is CN(CC(CBr)c1ccccc1)c1ccccc1F.
What is the InChIKey of N-(3-bromo-2-phenylpropyl)-2-fluoro-N-methylaniline?
The InChIKey is WWYALXAQUWFBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN/c1-19(16-10-6-5-9-15(16)18)12-14(11-17)13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3.
What are the key properties of N-(3-bromo-2-phenylpropyl)-2-fluoro-N-methylaniline?
N-(3-bromo-2-phenylpropyl)-2-fluoro-N-methylaniline has a molecular weight of 322.22 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-phenylpropyl)-2-fluoro-N-methylaniline is sourced from PubChem (CID 65015357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).