N-(4-bromo-2,6-difluorophenyl)-N'-(4-methoxybutan-2-yl)ethanimidamide

C13H17BrF2N2O — CID 149015150

IUPACN-(4-bromo-2,6-difluorophenyl)-N'-(4-methoxybutan-2-yl)ethanimidamide
SMILESCOCCC(C)/N=C(\C)Nc1c(F)cc(Br)cc1F
InChIInChI=1S/C13H17BrF2N2O/c1-8(4-5-19-3)17-9(2)18-13-11(15)6-10(14)7-12(13)16/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyQCJVHVJIVNSBBH-UHFFFAOYSA-N
MW335.19 g/mol
LogP3.98
Rot. Bonds5

About N-(4-bromo-2,6-difluorophenyl)-N'-(4-methoxybutan-2-yl)ethanimidamide

N-(4-bromo-2,6-difluorophenyl)-N'-(4-methoxybutan-2-yl)ethanimidamide (PubChem CID 149015150) has the molecular formula C13H17BrF2N2O and a molecular weight of 335.19 g/mol. Its IUPAC name is N-(4-bromo-2,6-difluorophenyl)-N'-(4-methoxybutan-2-yl)ethanimidamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-difluorophenyl)-N'-(4-methoxybutan-2-yl)ethanimidamide
PubChem CID149015150
Molecular FormulaC13H17BrF2N2O
Molecular Weight335.19 g/mol
Exact Mass334.05
IUPAC NameN-(4-bromo-2,6-difluorophenyl)-N'-(4-methoxybutan-2-yl)ethanimidamide
SMILESCOCCC(C)/N=C(\C)Nc1c(F)cc(Br)cc1F
InChIInChI=1S/C13H17BrF2N2O/c1-8(4-5-19-3)17-9(2)18-13-11(15)6-10(14)7-12(13)16/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyQCJVHVJIVNSBBH-UHFFFAOYSA-N
XLogP3.98
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'-(4-methoxybutan-2-yl)ethanimidamide?
The IUPAC name of N-(4-bromo-2,6-difluorophenyl)-N'-(4-methoxybutan-2-yl)ethanimidamide (CID 149015150) is N-(4-bromo-2,6-difluorophenyl)-N'-(4-methoxybutan-2-yl)ethanimidamide.
What is the SMILES notation for N-(4-bromo-2,6-difluorophenyl)-N'-(4-methoxybutan-2-yl)ethanimidamide?
The canonical SMILES for N-(4-bromo-2,6-difluorophenyl)-N'-(4-methoxybutan-2-yl)ethanimidamide is COCCC(C)/N=C(\C)Nc1c(F)cc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2,6-difluorophenyl)-N'-(4-methoxybutan-2-yl)ethanimidamide?
The InChIKey is QCJVHVJIVNSBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2N2O/c1-8(4-5-19-3)17-9(2)18-13-11(15)6-10(14)7-12(13)16/h6-8H,4-5H2,1-3H3,(H,17,18).
What are the key properties of N-(4-bromo-2,6-difluorophenyl)-N'-(4-methoxybutan-2-yl)ethanimidamide?
N-(4-bromo-2,6-difluorophenyl)-N'-(4-methoxybutan-2-yl)ethanimidamide has a molecular weight of 335.19 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-difluorophenyl)-N'-(4-methoxybutan-2-yl)ethanimidamide is sourced from PubChem (CID 149015150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).