N-(4-bromo-2,6-difluorophenyl)-N'-propylethanimidamide

C11H13BrF2N2 — CID 141417936

IUPACN-(4-bromo-2,6-difluorophenyl)-N'-propylethanimidamide
SMILESCCC/N=C(\C)Nc1c(F)cc(Br)cc1F
InChIInChI=1S/C11H13BrF2N2/c1-3-4-15-7(2)16-11-9(13)5-8(12)6-10(11)14/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyOUOHEDDGQUIYFX-UHFFFAOYSA-N
MW291.14 g/mol
LogP3.97
Rot. Bonds3

About N-(4-bromo-2,6-difluorophenyl)-N'-propylethanimidamide

N-(4-bromo-2,6-difluorophenyl)-N'-propylethanimidamide (PubChem CID 141417936) has the molecular formula C11H13BrF2N2 and a molecular weight of 291.14 g/mol. Its IUPAC name is N-(4-bromo-2,6-difluorophenyl)-N'-propylethanimidamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-difluorophenyl)-N'-propylethanimidamide
PubChem CID141417936
Molecular FormulaC11H13BrF2N2
Molecular Weight291.14 g/mol
Exact Mass290.02
IUPAC NameN-(4-bromo-2,6-difluorophenyl)-N'-propylethanimidamide
SMILESCCC/N=C(\C)Nc1c(F)cc(Br)cc1F
InChIInChI=1S/C11H13BrF2N2/c1-3-4-15-7(2)16-11-9(13)5-8(12)6-10(11)14/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyOUOHEDDGQUIYFX-UHFFFAOYSA-N
XLogP3.97
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-(4-bromo-2,6-difluorophenyl)-N'-propylethanimidamide?
The IUPAC name of N-(4-bromo-2,6-difluorophenyl)-N'-propylethanimidamide (CID 141417936) is N-(4-bromo-2,6-difluorophenyl)-N'-propylethanimidamide.
What is the SMILES notation for N-(4-bromo-2,6-difluorophenyl)-N'-propylethanimidamide?
The canonical SMILES for N-(4-bromo-2,6-difluorophenyl)-N'-propylethanimidamide is CCC/N=C(\C)Nc1c(F)cc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2,6-difluorophenyl)-N'-propylethanimidamide?
The InChIKey is OUOHEDDGQUIYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2N2/c1-3-4-15-7(2)16-11-9(13)5-8(12)6-10(11)14/h5-6H,3-4H2,1-2H3,(H,15,16).
What are the key properties of N-(4-bromo-2,6-difluorophenyl)-N'-propylethanimidamide?
N-(4-bromo-2,6-difluorophenyl)-N'-propylethanimidamide has a molecular weight of 291.14 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-difluorophenyl)-N'-propylethanimidamide is sourced from PubChem (CID 141417936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).