N-methyl-N-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]acetamide

C10H9F3N2O3S — CID 167506648

IUPACN-methyl-N-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]acetamide
SMILESCC(=O)N(C)c1ccc(SC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N2O3S/c1-6(16)14(2)8-4-3-7(19-10(11,12)13)5-9(8)15(17)18/h3-5H,1-2H3
InChIKeyBAHYYHXJWOWWAC-UHFFFAOYSA-N
MW294.25 g/mol
LogP3.19
Rot. Bonds3

About N-methyl-N-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]acetamide

N-methyl-N-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]acetamide (PubChem CID 167506648) has the molecular formula C10H9F3N2O3S and a molecular weight of 294.25 g/mol. Its IUPAC name is N-methyl-N-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]acetamide
PubChem CID167506648
Molecular FormulaC10H9F3N2O3S
Molecular Weight294.25 g/mol
Exact Mass294.03
IUPAC NameN-methyl-N-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]acetamide
SMILESCC(=O)N(C)c1ccc(SC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N2O3S/c1-6(16)14(2)8-4-3-7(19-10(11,12)13)5-9(8)15(17)18/h3-5H,1-2H3
InChIKeyBAHYYHXJWOWWAC-UHFFFAOYSA-N
XLogP3.19
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 53.19
H-Bond Donors ≤ 50
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

1-chloro-1-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641601
1-bromo-1-[2-nitro-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641594
N-methyl-N-(2-nitro-4-phenylphenyl)acetamide
CID 70088982
N-(3,4-difluoro-2-methyl-5-nitrophenyl)-N-methylacetamide
CID 164532233
methyl N-[2,6-dinitro-4-(trifluoromethylsulfanyl)phenyl]carbamate
CID 91927826
(2,4-dinitrophenyl)-methylcarbamic acid
CID 163792600
methyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate
CID 10379023
N-[4-(2,3-dichlorophenoxy)-2-nitrophenyl]-N-methylacetamide
CID 46838415
N-acetyl-N-(4-chloro-2-nitrophenyl)acetamide
CID 53401332
1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinylethanone
CID 21209871
2-bromo-6-nitro-4-(trifluoromethylsulfanyl)aniline
CID 54395198
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-methyl-N-(2-nitrophenyl)octanamide
CID 22152077

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]acetamide?
The IUPAC name of N-methyl-N-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]acetamide (CID 167506648) is N-methyl-N-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for N-methyl-N-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]acetamide?
The canonical SMILES for N-methyl-N-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]acetamide is CC(=O)N(C)c1ccc(SC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-N-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]acetamide?
The InChIKey is BAHYYHXJWOWWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O3S/c1-6(16)14(2)8-4-3-7(19-10(11,12)13)5-9(8)15(17)18/h3-5H,1-2H3.
What are the key properties of N-methyl-N-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]acetamide?
N-methyl-N-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]acetamide has a molecular weight of 294.25 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 167506648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).