2-chloro-N'-(3-fluoro-5-nitrophenyl)ethanimidamide

C8H7ClFN3O2 — CID 169366207

IUPAC2-chloro-N'-(3-fluoro-5-nitrophenyl)ethanimidamide
SMILESN/C(CCl)=N/c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H7ClFN3O2/c9-4-8(11)12-6-1-5(10)2-7(3-6)13(14)15/h1-3H,4H2,(H2,11,12)
InChIKeyRTSUIFKDWMRCSM-UHFFFAOYSA-N
MW231.61 g/mol
LogP1.96
Rot. Bonds3

About 2-chloro-N'-(3-fluoro-5-nitrophenyl)ethanimidamide

2-chloro-N'-(3-fluoro-5-nitrophenyl)ethanimidamide (PubChem CID 169366207) has the molecular formula C8H7ClFN3O2 and a molecular weight of 231.61 g/mol. Its IUPAC name is 2-chloro-N'-(3-fluoro-5-nitrophenyl)ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-(3-fluoro-5-nitrophenyl)ethanimidamide
PubChem CID169366207
Molecular FormulaC8H7ClFN3O2
Molecular Weight231.61 g/mol
Exact Mass231.02
IUPAC Name2-chloro-N'-(3-fluoro-5-nitrophenyl)ethanimidamide
SMILESN/C(CCl)=N/c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H7ClFN3O2/c9-4-8(11)12-6-1-5(10)2-7(3-6)13(14)15/h1-3H,4H2,(H2,11,12)
InChIKeyRTSUIFKDWMRCSM-UHFFFAOYSA-N
XLogP1.96
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.61
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoic acid
CID 169365509
ethyl 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoate
CID 169365928
2-chloro-N'-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]ethanimidamide
CID 169366838
2-chloro-N'-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]ethanimidamide
CID 169367607
2-chloro-N'-(3-fluorophenyl)ethanimidamide
CID 169368865
2-chloro-N'-(3,5-difluoro-4-hydroxyphenyl)ethanimidamide
CID 169367099
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
2-[(1-amino-2-chloroethylidene)amino]-3,5-dinitrobenzoic acid
CID 169369450
2-chloro-N'-(3,4,6-trifluoro-2-nitrophenyl)ethanimidamide
CID 169369176
2-chloro-N'-[2-(difluoromethoxy)-5-nitrophenyl]ethanimidamide
CID 169366177
2-(3-fluoro-5-nitroanilino)ethyl carbamate
CID 83204045
3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide
CID 112646669

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-(3-fluoro-5-nitrophenyl)ethanimidamide?
The IUPAC name of 2-chloro-N'-(3-fluoro-5-nitrophenyl)ethanimidamide (CID 169366207) is 2-chloro-N'-(3-fluoro-5-nitrophenyl)ethanimidamide.
What is the SMILES notation for 2-chloro-N'-(3-fluoro-5-nitrophenyl)ethanimidamide?
The canonical SMILES for 2-chloro-N'-(3-fluoro-5-nitrophenyl)ethanimidamide is N/C(CCl)=N/c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-N'-(3-fluoro-5-nitrophenyl)ethanimidamide?
The InChIKey is RTSUIFKDWMRCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFN3O2/c9-4-8(11)12-6-1-5(10)2-7(3-6)13(14)15/h1-3H,4H2,(H2,11,12).
What are the key properties of 2-chloro-N'-(3-fluoro-5-nitrophenyl)ethanimidamide?
2-chloro-N'-(3-fluoro-5-nitrophenyl)ethanimidamide has a molecular weight of 231.61 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(3-fluoro-5-nitrophenyl)ethanimidamide is sourced from PubChem (CID 169366207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).