N'-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-2-chloroethanimidamide

C9H6BrClF3N3O3 — CID 169366114

IUPACN'-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-2-chloroethanimidamide
SMILESN/C(CCl)=N/c1cc(Br)c(OC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6BrClF3N3O3/c10-4-1-5(16-8(15)3-11)6(17(18)19)2-7(4)20-9(12,13)14/h1-2H,3H2,(H2,15,16)
InChIKeyBNGIOJWHZUXDNJ-UHFFFAOYSA-N
MW376.52 g/mol
LogP3.48
Rot. Bonds4

About N'-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-2-chloroethanimidamide

N'-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-2-chloroethanimidamide (PubChem CID 169366114) has the molecular formula C9H6BrClF3N3O3 and a molecular weight of 376.52 g/mol. Its IUPAC name is N'-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-2-chloroethanimidamide.

Molecular Properties

Compound NameN'-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-2-chloroethanimidamide
PubChem CID169366114
Molecular FormulaC9H6BrClF3N3O3
Molecular Weight376.52 g/mol
Exact Mass374.92
IUPAC NameN'-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-2-chloroethanimidamide
SMILESN/C(CCl)=N/c1cc(Br)c(OC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6BrClF3N3O3/c10-4-1-5(16-8(15)3-11)6(17(18)19)2-7(4)20-9(12,13)14/h1-2H,3H2,(H2,15,16)
InChIKeyBNGIOJWHZUXDNJ-UHFFFAOYSA-N
XLogP3.48
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(4-bromo-2-nitro-5-phenylmethoxyphenyl)-2-chloroethanimidamide
CID 169366129
N'-[4-bromo-2-(trifluoromethoxy)phenyl]-2-chloroethanimidamide
CID 169369701
2-chloro-N'-[2-(trifluoromethoxy)phenyl]ethanimidamide
CID 169369851
2-chloro-N'-(2,4-dinitro-5-piperidin-1-ylphenyl)ethanimidamide
CID 169369027
N'-(2-bromo-4-nitrophenyl)-2-chloroethanimidamide
CID 169365087
2-chloro-N'-[2-[2-(trifluoromethoxy)phenyl]phenyl]ethanimidamide
CID 169367084
3-[(1-amino-2-chloroethylidene)amino]-4-nitrobenzamide
CID 169368533
N'-(2-bromo-3,4-difluoro-6-nitrophenyl)-2-chloroethanimidamide
CID 169369118
4-[(1-amino-2-chloroethylidene)amino]-3-bromo-5-nitrobenzamide
CID 169366418
2-chloro-N'-(5-nitronaphthalen-1-yl)ethanimidamide
CID 169367967
2-chloro-N'-[2-(difluoromethoxy)-5-nitrophenyl]ethanimidamide
CID 169366177
1-(diaminomethylidene)-2-[3-nitro-4-(trifluoromethoxy)phenyl]guanidine
CID 168606009

Frequently Asked Questions

What is the IUPAC name of N'-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-2-chloroethanimidamide?
The IUPAC name of N'-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-2-chloroethanimidamide (CID 169366114) is N'-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-2-chloroethanimidamide.
What is the SMILES notation for N'-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-2-chloroethanimidamide?
The canonical SMILES for N'-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-2-chloroethanimidamide is N/C(CCl)=N/c1cc(Br)c(OC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N'-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-2-chloroethanimidamide?
The InChIKey is BNGIOJWHZUXDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClF3N3O3/c10-4-1-5(16-8(15)3-11)6(17(18)19)2-7(4)20-9(12,13)14/h1-2H,3H2,(H2,15,16).
What are the key properties of N'-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-2-chloroethanimidamide?
N'-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-2-chloroethanimidamide has a molecular weight of 376.52 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-2-chloroethanimidamide is sourced from PubChem (CID 169366114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).