2-[cycloheptyl(methyl)amino]-N-(4-fluoro-2-nitrophenyl)acetamide

C16H22FN3O3 — CID 16961109

IUPAC2-[cycloheptyl(methyl)amino]-N-(4-fluoro-2-nitrophenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(F)cc1[N+](=O)[O-])C1CCCCCC1
InChIInChI=1S/C16H22FN3O3/c1-19(13-6-4-2-3-5-7-13)11-16(21)18-14-9-8-12(17)10-15(14)20(22)23/h8-10,13H,2-7,11H2,1H3,(H,18,21)
InChIKeyQBHRPCPEGVLGKC-UHFFFAOYSA-N
MW323.37 g/mol
LogP3.33
Rot. Bonds5

About 2-[cycloheptyl(methyl)amino]-N-(4-fluoro-2-nitrophenyl)acetamide

2-[cycloheptyl(methyl)amino]-N-(4-fluoro-2-nitrophenyl)acetamide (PubChem CID 16961109) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-[cycloheptyl(methyl)amino]-N-(4-fluoro-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[cycloheptyl(methyl)amino]-N-(4-fluoro-2-nitrophenyl)acetamide
PubChem CID16961109
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Name2-[cycloheptyl(methyl)amino]-N-(4-fluoro-2-nitrophenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(F)cc1[N+](=O)[O-])C1CCCCCC1
InChIInChI=1S/C16H22FN3O3/c1-19(13-6-4-2-3-5-7-13)11-16(21)18-14-9-8-12(17)10-15(14)20(22)23/h8-10,13H,2-7,11H2,1H3,(H,18,21)
InChIKeyQBHRPCPEGVLGKC-UHFFFAOYSA-N
XLogP3.33
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[cycloheptyl(methyl)amino]-N-(4-fluoro-2-nitrophenyl)acetamide?
The IUPAC name of 2-[cycloheptyl(methyl)amino]-N-(4-fluoro-2-nitrophenyl)acetamide (CID 16961109) is 2-[cycloheptyl(methyl)amino]-N-(4-fluoro-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[cycloheptyl(methyl)amino]-N-(4-fluoro-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[cycloheptyl(methyl)amino]-N-(4-fluoro-2-nitrophenyl)acetamide is CN(CC(=O)Nc1ccc(F)cc1[N+](=O)[O-])C1CCCCCC1.
What is the InChIKey of 2-[cycloheptyl(methyl)amino]-N-(4-fluoro-2-nitrophenyl)acetamide?
The InChIKey is QBHRPCPEGVLGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-19(13-6-4-2-3-5-7-13)11-16(21)18-14-9-8-12(17)10-15(14)20(22)23/h8-10,13H,2-7,11H2,1H3,(H,18,21).
What are the key properties of 2-[cycloheptyl(methyl)amino]-N-(4-fluoro-2-nitrophenyl)acetamide?
2-[cycloheptyl(methyl)amino]-N-(4-fluoro-2-nitrophenyl)acetamide has a molecular weight of 323.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cycloheptyl(methyl)amino]-N-(4-fluoro-2-nitrophenyl)acetamide is sourced from PubChem (CID 16961109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).