N-[5-bromo-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine

C16H11BrF3N — CID 164678045

IUPACN-[5-bromo-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine
SMILESC=C(c1ccc(Br)cc1/N=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H11BrF3N/c1-11(16(18,19)20)14-8-7-13(17)9-15(14)21-10-12-5-3-2-4-6-12/h2-10H,1H2/b21-10+
InChIKeyYZCNECYTQVHGCC-UFFVCSGVSA-N
MW354.17 g/mol
LogP5.78
Rot. Bonds3

About N-[5-bromo-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine

N-[5-bromo-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine (PubChem CID 164678045) has the molecular formula C16H11BrF3N and a molecular weight of 354.17 g/mol. Its IUPAC name is N-[5-bromo-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine.

Molecular Properties

Compound NameN-[5-bromo-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine
PubChem CID164678045
Molecular FormulaC16H11BrF3N
Molecular Weight354.17 g/mol
Exact Mass353.00
IUPAC NameN-[5-bromo-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine
SMILESC=C(c1ccc(Br)cc1/N=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H11BrF3N/c1-11(16(18,19)20)14-8-7-13(17)9-15(14)21-10-12-5-3-2-4-6-12/h2-10H,1H2/b21-10+
InChIKeyYZCNECYTQVHGCC-UFFVCSGVSA-N
XLogP5.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.17
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[5-bromo-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine 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-[5-bromo-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine?
The IUPAC name of N-[5-bromo-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine (CID 164678045) is N-[5-bromo-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine.
What is the SMILES notation for N-[5-bromo-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine?
The canonical SMILES for N-[5-bromo-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine is C=C(c1ccc(Br)cc1/N=C/c1ccccc1)C(F)(F)F.
What is the InChIKey of N-[5-bromo-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine?
The InChIKey is YZCNECYTQVHGCC-UFFVCSGVSA-N. The full InChI is InChI=1S/C16H11BrF3N/c1-11(16(18,19)20)14-8-7-13(17)9-15(14)21-10-12-5-3-2-4-6-12/h2-10H,1H2/b21-10+.
What are the key properties of N-[5-bromo-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine?
N-[5-bromo-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine has a molecular weight of 354.17 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]-1-phenylmethanimine is sourced from PubChem (CID 164678045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).