N'-(2-bromo-3,4-difluoro-6-nitrophenyl)-2-chloroethanimidamide

C8H5BrClF2N3O2 — CID 169369118

IUPACN'-(2-bromo-3,4-difluoro-6-nitrophenyl)-2-chloroethanimidamide
SMILESN/C(CCl)=N/c1c([N+](=O)[O-])cc(F)c(F)c1Br
InChIInChI=1S/C8H5BrClF2N3O2/c9-6-7(12)3(11)1-4(15(16)17)8(6)14-5(13)2-10/h1H,2H2,(H2,13,14)
InChIKeyIPQJKWFYLHHNGY-UHFFFAOYSA-N
MW328.50 g/mol
LogP2.86
Rot. Bonds3

About N'-(2-bromo-3,4-difluoro-6-nitrophenyl)-2-chloroethanimidamide

N'-(2-bromo-3,4-difluoro-6-nitrophenyl)-2-chloroethanimidamide (PubChem CID 169369118) has the molecular formula C8H5BrClF2N3O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is N'-(2-bromo-3,4-difluoro-6-nitrophenyl)-2-chloroethanimidamide.

Molecular Properties

Compound NameN'-(2-bromo-3,4-difluoro-6-nitrophenyl)-2-chloroethanimidamide
PubChem CID169369118
Molecular FormulaC8H5BrClF2N3O2
Molecular Weight328.50 g/mol
Exact Mass326.92
IUPAC NameN'-(2-bromo-3,4-difluoro-6-nitrophenyl)-2-chloroethanimidamide
SMILESN/C(CCl)=N/c1c([N+](=O)[O-])cc(F)c(F)c1Br
InChIInChI=1S/C8H5BrClF2N3O2/c9-6-7(12)3(11)1-4(15(16)17)8(6)14-5(13)2-10/h1H,2H2,(H2,13,14)
InChIKeyIPQJKWFYLHHNGY-UHFFFAOYSA-N
XLogP2.86
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N'-(3,4,6-trifluoro-2-nitrophenyl)ethanimidamide
CID 169369176
4-[(1-amino-2-chloroethylidene)amino]-3-bromo-5-nitrobenzamide
CID 169366418
2-chloro-N'-(2,4-dibromo-3,6-difluorophenyl)ethanimidamide
CID 169365748
2-[(1-amino-2-chloroethylidene)amino]-6-fluoro-3-nitrobenzoic acid
CID 169369073
2-[(1-amino-2-chloroethylidene)amino]-3,5-dinitrobenzoic acid
CID 169369450
2-chloro-N'-(4,6-dibromo-2-methyl-3-nitrophenyl)ethanimidamide
CID 169367133
3-[(1-amino-2-chloroethylidene)amino]-4-nitrobenzamide
CID 169368533
N'-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-2-chloroethanimidamide
CID 169366114
2-chloro-N'-(3-fluoro-5-nitrophenyl)ethanimidamide
CID 169366207
N'-(2-bromo-4-nitrophenyl)-2-chloroethanimidamide
CID 169365087
4-[(1-amino-2-chloroethylidene)amino]-2-nitrobenzoic acid
CID 169365408
2-chloro-N'-(2,6-difluoro-3-methylphenyl)ethanimidamide
CID 169366726

Frequently Asked Questions

What is the IUPAC name of N'-(2-bromo-3,4-difluoro-6-nitrophenyl)-2-chloroethanimidamide?
The IUPAC name of N'-(2-bromo-3,4-difluoro-6-nitrophenyl)-2-chloroethanimidamide (CID 169369118) is N'-(2-bromo-3,4-difluoro-6-nitrophenyl)-2-chloroethanimidamide.
What is the SMILES notation for N'-(2-bromo-3,4-difluoro-6-nitrophenyl)-2-chloroethanimidamide?
The canonical SMILES for N'-(2-bromo-3,4-difluoro-6-nitrophenyl)-2-chloroethanimidamide is N/C(CCl)=N/c1c([N+](=O)[O-])cc(F)c(F)c1Br.
What is the InChIKey of N'-(2-bromo-3,4-difluoro-6-nitrophenyl)-2-chloroethanimidamide?
The InChIKey is IPQJKWFYLHHNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClF2N3O2/c9-6-7(12)3(11)1-4(15(16)17)8(6)14-5(13)2-10/h1H,2H2,(H2,13,14).
What are the key properties of N'-(2-bromo-3,4-difluoro-6-nitrophenyl)-2-chloroethanimidamide?
N'-(2-bromo-3,4-difluoro-6-nitrophenyl)-2-chloroethanimidamide has a molecular weight of 328.50 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-bromo-3,4-difluoro-6-nitrophenyl)-2-chloroethanimidamide is sourced from PubChem (CID 169369118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).