1-(2-bromophenyl)-N-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)methanimine

C17H13BrF5N — CID 101534296

IUPAC1-(2-bromophenyl)-N-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)methanimine
SMILESCC(C)(C)N=C(C1=CC=CC=C1Br)C2=C(C(=C(C(=C2F)F)F)F)F
InChIInChI=1S/C17H13BrF5N/c1-17(2,3)24-16(8-6-4-5-7-9(8)18)10-11(19)13(21)15(23)14(22)12(10)20/h4-7H,1-3H3
InChIKeyGVCTWSJFFCVJFX-UHFFFAOYSA-N
MW406.20 g/mol
LogP5.50
Rot. Bonds3

About 1-(2-bromophenyl)-N-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)methanimine

1-(2-bromophenyl)-N-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)methanimine (PubChem CID 101534296) has the molecular formula C17H13BrF5N and a molecular weight of 406.20 g/mol. Its IUPAC name is 1-(2-bromophenyl)-N-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)methanimine.

Molecular Properties

Compound Name1-(2-bromophenyl)-N-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)methanimine
PubChem CID101534296
Molecular FormulaC17H13BrF5N
Molecular Weight406.20 g/mol
Exact Mass405.02
IUPAC Name1-(2-bromophenyl)-N-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)methanimine
SMILESCC(C)(C)N=C(C1=CC=CC=C1Br)C2=C(C(=C(C(=C2F)F)F)F)F
InChIInChI=1S/C17H13BrF5N/c1-17(2,3)24-16(8-6-4-5-7-9(8)18)10-11(19)13(21)15(23)14(22)12(10)20/h4-7H,1-3H3
InChIKeyGVCTWSJFFCVJFX-UHFFFAOYSA-N
XLogP5.50
TPSA12.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity450

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.20
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-N-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)methanimine?
The IUPAC name of 1-(2-bromophenyl)-N-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)methanimine (CID 101534296) is 1-(2-bromophenyl)-N-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)methanimine.
What is the SMILES notation for 1-(2-bromophenyl)-N-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)methanimine?
The canonical SMILES for 1-(2-bromophenyl)-N-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)methanimine is CC(C)(C)N=C(C1=CC=CC=C1Br)C2=C(C(=C(C(=C2F)F)F)F)F.
What is the InChIKey of 1-(2-bromophenyl)-N-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)methanimine?
The InChIKey is GVCTWSJFFCVJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF5N/c1-17(2,3)24-16(8-6-4-5-7-9(8)18)10-11(19)13(21)15(23)14(22)12(10)20/h4-7H,1-3H3.
What are the key properties of 1-(2-bromophenyl)-N-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)methanimine?
1-(2-bromophenyl)-N-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)methanimine has a molecular weight of 406.20 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-N-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)methanimine is sourced from PubChem (CID 101534296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).