N'-(2-bromo-4-tert-butyl-6-fluorophenyl)-2-chloroethanimidamide

C12H15BrClFN2 — CID 169367535

IUPACN'-(2-bromo-4-tert-butyl-6-fluorophenyl)-2-chloroethanimidamide
SMILESCC(C)(C)c1cc(F)c(/N=C(/N)CCl)c(Br)c1
InChIInChI=1S/C12H15BrClFN2/c1-12(2,3)7-4-8(13)11(9(15)5-7)17-10(16)6-14/h4-5H,6H2,1-3H3,(H2,16,17)
InChIKeyBJQKRBDLAULLRE-UHFFFAOYSA-N
MW321.62 g/mol
LogP4.11
Rot. Bonds2

About N'-(2-bromo-4-tert-butyl-6-fluorophenyl)-2-chloroethanimidamide

N'-(2-bromo-4-tert-butyl-6-fluorophenyl)-2-chloroethanimidamide (PubChem CID 169367535) has the molecular formula C12H15BrClFN2 and a molecular weight of 321.62 g/mol. Its IUPAC name is N'-(2-bromo-4-tert-butyl-6-fluorophenyl)-2-chloroethanimidamide.

Molecular Properties

Compound NameN'-(2-bromo-4-tert-butyl-6-fluorophenyl)-2-chloroethanimidamide
PubChem CID169367535
Molecular FormulaC12H15BrClFN2
Molecular Weight321.62 g/mol
Exact Mass320.01
IUPAC NameN'-(2-bromo-4-tert-butyl-6-fluorophenyl)-2-chloroethanimidamide
SMILESCC(C)(C)c1cc(F)c(/N=C(/N)CCl)c(Br)c1
InChIInChI=1S/C12H15BrClFN2/c1-12(2,3)7-4-8(13)11(9(15)5-7)17-10(16)6-14/h4-5H,6H2,1-3H3,(H2,16,17)
InChIKeyBJQKRBDLAULLRE-UHFFFAOYSA-N
XLogP4.11
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.62
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-bromo-4-tert-butyl-6-fluorophenyl)-2-chloroethanimidamide?
The IUPAC name of N'-(2-bromo-4-tert-butyl-6-fluorophenyl)-2-chloroethanimidamide (CID 169367535) is N'-(2-bromo-4-tert-butyl-6-fluorophenyl)-2-chloroethanimidamide.
What is the SMILES notation for N'-(2-bromo-4-tert-butyl-6-fluorophenyl)-2-chloroethanimidamide?
The canonical SMILES for N'-(2-bromo-4-tert-butyl-6-fluorophenyl)-2-chloroethanimidamide is CC(C)(C)c1cc(F)c(/N=C(/N)CCl)c(Br)c1.
What is the InChIKey of N'-(2-bromo-4-tert-butyl-6-fluorophenyl)-2-chloroethanimidamide?
The InChIKey is BJQKRBDLAULLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClFN2/c1-12(2,3)7-4-8(13)11(9(15)5-7)17-10(16)6-14/h4-5H,6H2,1-3H3,(H2,16,17).
What are the key properties of N'-(2-bromo-4-tert-butyl-6-fluorophenyl)-2-chloroethanimidamide?
N'-(2-bromo-4-tert-butyl-6-fluorophenyl)-2-chloroethanimidamide has a molecular weight of 321.62 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-bromo-4-tert-butyl-6-fluorophenyl)-2-chloroethanimidamide is sourced from PubChem (CID 169367535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).