N'-[3-bromo-2-(difluoromethoxy)-5-fluorophenyl]-2-chloroethanimidamide

C9H7BrClF3N2O — CID 169366376

IUPACN'-[3-bromo-2-(difluoromethoxy)-5-fluorophenyl]-2-chloroethanimidamide
SMILESN/C(CCl)=N/c1cc(F)cc(Br)c1OC(F)F
InChIInChI=1S/C9H7BrClF3N2O/c10-5-1-4(12)2-6(16-7(15)3-11)8(5)17-9(13)14/h1-2,9H,3H2,(H2,15,16)
InChIKeyFAGJXGQOYWALEF-UHFFFAOYSA-N
MW331.52 g/mol
LogP3.42
Rot. Bonds4

About N'-[3-bromo-2-(difluoromethoxy)-5-fluorophenyl]-2-chloroethanimidamide

N'-[3-bromo-2-(difluoromethoxy)-5-fluorophenyl]-2-chloroethanimidamide (PubChem CID 169366376) has the molecular formula C9H7BrClF3N2O and a molecular weight of 331.52 g/mol. Its IUPAC name is N'-[3-bromo-2-(difluoromethoxy)-5-fluorophenyl]-2-chloroethanimidamide.

Molecular Properties

Compound NameN'-[3-bromo-2-(difluoromethoxy)-5-fluorophenyl]-2-chloroethanimidamide
PubChem CID169366376
Molecular FormulaC9H7BrClF3N2O
Molecular Weight331.52 g/mol
Exact Mass329.94
IUPAC NameN'-[3-bromo-2-(difluoromethoxy)-5-fluorophenyl]-2-chloroethanimidamide
SMILESN/C(CCl)=N/c1cc(F)cc(Br)c1OC(F)F
InChIInChI=1S/C9H7BrClF3N2O/c10-5-1-4(12)2-6(16-7(15)3-11)8(5)17-9(13)14/h1-2,9H,3H2,(H2,15,16)
InChIKeyFAGJXGQOYWALEF-UHFFFAOYSA-N
XLogP3.42
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

N'-[4-bromo-2-(difluoromethoxy)phenyl]-2-chloroethanimidamide
CID 169366176
2-chloro-N'-(2,5-dibromo-4-methylphenyl)ethanimidamide
CID 169368149
N'-(2-bromo-4-propan-2-ylphenyl)-2-chloroethanimidamide
CID 169365341
2-chloro-N'-[5-fluoro-2-(2-methylpropoxy)phenyl]ethanimidamide
CID 169367676
2-chloro-N'-[2-(difluoromethoxy)-5-nitrophenyl]ethanimidamide
CID 169366177
2-chloro-N'-(5-chloro-2,3-difluorophenyl)ethanimidamide
CID 169369622
N'-(2-bromo-4-ethylphenyl)-2-chloroethanimidamide
CID 169365471
N'-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-chloroethanimidamide
CID 169369356
N'-(5-bromo-2-fluoro-4-methylsulfonylphenyl)-2-chloroethanimidamide
CID 169368286
N'-(4-acetyl-2-bromophenyl)-2-chloroethanimidamide
CID 169365573
2-chloro-N'-(2,4-dibromo-3,6-difluorophenyl)ethanimidamide
CID 169365748
N'-(2-bromo-4-nitrophenyl)-2-chloroethanimidamide
CID 169365087

Frequently Asked Questions

What is the IUPAC name of N'-[3-bromo-2-(difluoromethoxy)-5-fluorophenyl]-2-chloroethanimidamide?
The IUPAC name of N'-[3-bromo-2-(difluoromethoxy)-5-fluorophenyl]-2-chloroethanimidamide (CID 169366376) is N'-[3-bromo-2-(difluoromethoxy)-5-fluorophenyl]-2-chloroethanimidamide.
What is the SMILES notation for N'-[3-bromo-2-(difluoromethoxy)-5-fluorophenyl]-2-chloroethanimidamide?
The canonical SMILES for N'-[3-bromo-2-(difluoromethoxy)-5-fluorophenyl]-2-chloroethanimidamide is N/C(CCl)=N/c1cc(F)cc(Br)c1OC(F)F.
What is the InChIKey of N'-[3-bromo-2-(difluoromethoxy)-5-fluorophenyl]-2-chloroethanimidamide?
The InChIKey is FAGJXGQOYWALEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClF3N2O/c10-5-1-4(12)2-6(16-7(15)3-11)8(5)17-9(13)14/h1-2,9H,3H2,(H2,15,16).
What are the key properties of N'-[3-bromo-2-(difluoromethoxy)-5-fluorophenyl]-2-chloroethanimidamide?
N'-[3-bromo-2-(difluoromethoxy)-5-fluorophenyl]-2-chloroethanimidamide has a molecular weight of 331.52 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-bromo-2-(difluoromethoxy)-5-fluorophenyl]-2-chloroethanimidamide is sourced from PubChem (CID 169366376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).