2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide

C10H12FN3O3 — CID 112646650

IUPAC2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide
SMILESCNC(=O)CNCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H12FN3O3/c1-12-10(15)6-13-5-7-2-8(11)4-9(3-7)14(16)17/h2-4,13H,5-6H2,1H3,(H,12,15)
InChIKeyITLHZDSCKXIKSM-UHFFFAOYSA-N
MW241.22 g/mol
LogP0.57
Rot. Bonds5

About 2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide

2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide (PubChem CID 112646650) has the molecular formula C10H12FN3O3 and a molecular weight of 241.22 g/mol. Its IUPAC name is 2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide
PubChem CID112646650
Molecular FormulaC10H12FN3O3
Molecular Weight241.22 g/mol
Exact Mass241.09
IUPAC Name2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide
SMILESCNC(=O)CNCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H12FN3O3/c1-12-10(15)6-13-5-7-2-8(11)4-9(3-7)14(16)17/h2-4,13H,5-6H2,1H3,(H,12,15)
InChIKeyITLHZDSCKXIKSM-UHFFFAOYSA-N
XLogP0.57
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[(4-nitrophenyl)methylamino]acetamide
CID 43214518
2-[(3-fluoro-5-nitrophenyl)methylamino]ethanol
CID 112646656
3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 112646829
3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide
CID 112646669
N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 112646689
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 112646763
3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 115980892
N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 115980411
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine
CID 102698114
N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 115980254
1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine
CID 115980412
N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 112646667

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide?
The IUPAC name of 2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide (CID 112646650) is 2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide.
What is the SMILES notation for 2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide?
The canonical SMILES for 2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide is CNC(=O)CNCc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide?
The InChIKey is ITLHZDSCKXIKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O3/c1-12-10(15)6-13-5-7-2-8(11)4-9(3-7)14(16)17/h2-4,13H,5-6H2,1H3,(H,12,15).
What are the key properties of 2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide?
2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide has a molecular weight of 241.22 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide is sourced from PubChem (CID 112646650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).