N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline

C15H12BrF2N — CID 102853360

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline
SMILESFc1cc(F)c(NCC2Cc3ccccc32)cc1Br
InChIInChI=1S/C15H12BrF2N/c16-12-6-15(14(18)7-13(12)17)19-8-10-5-9-3-1-2-4-11(9)10/h1-4,6-7,10,19H,5,8H2
InChIKeyPTIDMNKPVUTGMG-UHFFFAOYSA-N
MW324.17 g/mol
LogP4.48
Rot. Bonds3

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline (PubChem CID 102853360) has the molecular formula C15H12BrF2N and a molecular weight of 324.17 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline
PubChem CID102853360
Molecular FormulaC15H12BrF2N
Molecular Weight324.17 g/mol
Exact Mass323.01
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline
SMILESFc1cc(F)c(NCC2Cc3ccccc32)cc1Br
InChIInChI=1S/C15H12BrF2N/c16-12-6-15(14(18)7-13(12)17)19-8-10-5-9-3-1-2-4-11(9)10/h1-4,6-7,10,19H,5,8H2
InChIKeyPTIDMNKPVUTGMG-UHFFFAOYSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline 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-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline (CID 102853360) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline is Fc1cc(F)c(NCC2Cc3ccccc32)cc1Br.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline?
The InChIKey is PTIDMNKPVUTGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2N/c16-12-6-15(14(18)7-13(12)17)19-8-10-5-9-3-1-2-4-11(9)10/h1-4,6-7,10,19H,5,8H2.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline has a molecular weight of 324.17 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline is sourced from PubChem (CID 102853360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).