N-[4-(difluoromethoxy)phenyl]-2-(2-methyl-3-nitroanilino)acetamide

C16H15F2N3O4 — CID 9102534

IUPACN-[4-(difluoromethoxy)phenyl]-2-(2-methyl-3-nitroanilino)acetamide
SMILESCc1c(NCC(=O)Nc2ccc(OC(F)F)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H15F2N3O4/c1-10-13(3-2-4-14(10)21(23)24)19-9-15(22)20-11-5-7-12(8-6-11)25-16(17)18/h2-8,16,19H,9H2,1H3,(H,20,22)
InChIKeyBWKVFONBSAJDEH-UHFFFAOYSA-N
MW351.31 g/mol
LogP3.56
Rot. Bonds7

About N-[4-(difluoromethoxy)phenyl]-2-(2-methyl-3-nitroanilino)acetamide

N-[4-(difluoromethoxy)phenyl]-2-(2-methyl-3-nitroanilino)acetamide (PubChem CID 9102534) has the molecular formula C16H15F2N3O4 and a molecular weight of 351.31 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-2-(2-methyl-3-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-2-(2-methyl-3-nitroanilino)acetamide
PubChem CID9102534
Molecular FormulaC16H15F2N3O4
Molecular Weight351.31 g/mol
Exact Mass351.10
IUPAC NameN-[4-(difluoromethoxy)phenyl]-2-(2-methyl-3-nitroanilino)acetamide
SMILESCc1c(NCC(=O)Nc2ccc(OC(F)F)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H15F2N3O4/c1-10-13(3-2-4-14(10)21(23)24)19-9-15(22)20-11-5-7-12(8-6-11)25-16(17)18/h2-8,16,19H,9H2,1H3,(H,20,22)
InChIKeyBWKVFONBSAJDEH-UHFFFAOYSA-N
XLogP3.56
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzamide
CID 37479645
2-(3-acetamido-2-methylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 34067918
N-(3-bromophenyl)-2-(2-methyl-3-nitroanilino)acetamide
CID 9102349
2-(2-methyl-3-nitroanilino)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 26525399
N-(2-ethylphenyl)-2-(2-methyl-3-nitroanilino)acetamide
CID 26525537
2-anilino-N-(2-methyl-3-nitrophenyl)acetamide
CID 60646897
N-(2-methyl-3-nitrophenyl)-2-[3-(trifluoromethoxy)anilino]acetamide
CID 55544484
2-(4-ethylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 51178521
N-(4-chloro-2-fluorophenyl)-2-(2-methyl-3-nitroanilino)acetamide
CID 9102471
N-[4-(difluoromethoxy)phenyl]-2-(3-fluoroanilino)acetamide
CID 9098936
N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline
CID 78883004
methyl 4-methyl-3-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzoate
CID 26525465

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-(2-methyl-3-nitroanilino)acetamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-(2-methyl-3-nitroanilino)acetamide (CID 9102534) is N-[4-(difluoromethoxy)phenyl]-2-(2-methyl-3-nitroanilino)acetamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-2-(2-methyl-3-nitroanilino)acetamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-2-(2-methyl-3-nitroanilino)acetamide is Cc1c(NCC(=O)Nc2ccc(OC(F)F)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-2-(2-methyl-3-nitroanilino)acetamide?
The InChIKey is BWKVFONBSAJDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O4/c1-10-13(3-2-4-14(10)21(23)24)19-9-15(22)20-11-5-7-12(8-6-11)25-16(17)18/h2-8,16,19H,9H2,1H3,(H,20,22).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-2-(2-methyl-3-nitroanilino)acetamide?
N-[4-(difluoromethoxy)phenyl]-2-(2-methyl-3-nitroanilino)acetamide has a molecular weight of 351.31 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-2-(2-methyl-3-nitroanilino)acetamide is sourced from PubChem (CID 9102534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).