2-chloro-N'-[2-(difluoromethoxy)-5-nitrophenyl]ethanimidamide

C9H8ClF2N3O3 — CID 169366177

IUPAC2-chloro-N'-[2-(difluoromethoxy)-5-nitrophenyl]ethanimidamide
SMILESN/C(CCl)=N/c1cc([N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C9H8ClF2N3O3/c10-4-8(13)14-6-3-5(15(16)17)1-2-7(6)18-9(11)12/h1-3,9H,4H2,(H2,13,14)
InChIKeyBICAMJJMMHEYJB-UHFFFAOYSA-N
MW279.63 g/mol
LogP2.42
Rot. Bonds5

About 2-chloro-N'-[2-(difluoromethoxy)-5-nitrophenyl]ethanimidamide

2-chloro-N'-[2-(difluoromethoxy)-5-nitrophenyl]ethanimidamide (PubChem CID 169366177) has the molecular formula C9H8ClF2N3O3 and a molecular weight of 279.63 g/mol. Its IUPAC name is 2-chloro-N'-[2-(difluoromethoxy)-5-nitrophenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[2-(difluoromethoxy)-5-nitrophenyl]ethanimidamide
PubChem CID169366177
Molecular FormulaC9H8ClF2N3O3
Molecular Weight279.63 g/mol
Exact Mass279.02
IUPAC Name2-chloro-N'-[2-(difluoromethoxy)-5-nitrophenyl]ethanimidamide
SMILESN/C(CCl)=N/c1cc([N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C9H8ClF2N3O3/c10-4-8(13)14-6-3-5(15(16)17)1-2-7(6)18-9(11)12/h1-3,9H,4H2,(H2,13,14)
InChIKeyBICAMJJMMHEYJB-UHFFFAOYSA-N
XLogP2.42
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.63
LogP ≤ 52.42
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'-(2-bromo-4-nitrophenyl)-2-chloroethanimidamide
CID 169365087
2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene
CID 43472992
2-(difluoromethoxy)-4-nitrophenol
CID 118799292
N'-[4-bromo-2-(difluoromethoxy)phenyl]-2-chloroethanimidamide
CID 169366176
2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene
CID 46311619
methyl 2-amino-3-[2-(difluoromethoxy)-5-nitrophenyl]propanoate
CID 170883403
2-chloro-N'-[4-(difluoromethoxy)-3-ethoxyphenyl]ethanimidamide
CID 169367630
2-chloro-N'-(3-fluoro-5-nitrophenyl)ethanimidamide
CID 169366207
3-[(1-amino-2-chloroethylidene)amino]-4-(2,2-difluoroethoxy)benzoic acid
CID 169367608
2-(2-methyl-5-nitrophenyl)guanidine
CID 11528992
N-[2-[2-(difluoromethoxy)-4-nitroanilino]ethyl]acetamide
CID 133467157
N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 55148367

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[2-(difluoromethoxy)-5-nitrophenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[2-(difluoromethoxy)-5-nitrophenyl]ethanimidamide (CID 169366177) is 2-chloro-N'-[2-(difluoromethoxy)-5-nitrophenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[2-(difluoromethoxy)-5-nitrophenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[2-(difluoromethoxy)-5-nitrophenyl]ethanimidamide is N/C(CCl)=N/c1cc([N+](=O)[O-])ccc1OC(F)F.
What is the InChIKey of 2-chloro-N'-[2-(difluoromethoxy)-5-nitrophenyl]ethanimidamide?
The InChIKey is BICAMJJMMHEYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2N3O3/c10-4-8(13)14-6-3-5(15(16)17)1-2-7(6)18-9(11)12/h1-3,9H,4H2,(H2,13,14).
What are the key properties of 2-chloro-N'-[2-(difluoromethoxy)-5-nitrophenyl]ethanimidamide?
2-chloro-N'-[2-(difluoromethoxy)-5-nitrophenyl]ethanimidamide has a molecular weight of 279.63 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[2-(difluoromethoxy)-5-nitrophenyl]ethanimidamide is sourced from PubChem (CID 169366177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).