N-(2,3-dimethylphenyl)-4,4,4-trifluoro-3-(nitromethyl)butanamide

C13H15F3N2O3 — CID 163852937

IUPACN-(2,3-dimethylphenyl)-4,4,4-trifluoro-3-(nitromethyl)butanamide
SMILESCc1cccc(NC(=O)CC(C[N+](=O)[O-])C(F)(F)F)c1C
InChIInChI=1S/C13H15F3N2O3/c1-8-4-3-5-11(9(8)2)17-12(19)6-10(7-18(20)21)13(14,15)16/h3-5,10H,6-7H2,1-2H3,(H,17,19)
InChIKeyOVXMKPLNRZTACK-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.09
Rot. Bonds5

About N-(2,3-dimethylphenyl)-4,4,4-trifluoro-3-(nitromethyl)butanamide

N-(2,3-dimethylphenyl)-4,4,4-trifluoro-3-(nitromethyl)butanamide (PubChem CID 163852937) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-4,4,4-trifluoro-3-(nitromethyl)butanamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-4,4,4-trifluoro-3-(nitromethyl)butanamide
PubChem CID163852937
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC NameN-(2,3-dimethylphenyl)-4,4,4-trifluoro-3-(nitromethyl)butanamide
SMILESCc1cccc(NC(=O)CC(C[N+](=O)[O-])C(F)(F)F)c1C
InChIInChI=1S/C13H15F3N2O3/c1-8-4-3-5-11(9(8)2)17-12(19)6-10(7-18(20)21)13(14,15)16/h3-5,10H,6-7H2,1-2H3,(H,17,19)
InChIKeyOVXMKPLNRZTACK-UHFFFAOYSA-N
XLogP3.09
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
N-(2,3-dimethylphenyl)-2-hydroxyacetamide
CID 16769655
N-(2,3-dimethylphenyl)-2-[2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]acetamide
CID 97259841
N-(2,3-dimethylphenyl)-2-[2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]acetamide
CID 97259840
N-(2,3-dimethylphenyl)-2-(2-methylpropylamino)acetamide
CID 108993242
(2S)-4-(2,3-dimethylanilino)-2-morpholin-4-ium-4-yl-4-oxobutanoate
CID 7157995
(2R)-4-(2,3-dimethylanilino)-2-(2-hydroxyethylazaniumyl)-4-oxobutanoate
CID 7166253
N'-tert-butyl-N-(2,3-dimethylphenyl)propanediamide
CID 108951456
2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 9288076
N-(2,3-dimethylphenyl)-2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]amino]acetamide
CID 40694690
N-(2,3-dimethylphenyl)-3-[1-(3-fluoro-4-pyridinyl)ethylamino]butanamide;2,2,2-trifluoroacetic acid
CID 166181285
3-(4-aminophenyl)-N-(2,3-dimethylphenyl)butanamide
CID 104502050

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-4,4,4-trifluoro-3-(nitromethyl)butanamide?
The IUPAC name of N-(2,3-dimethylphenyl)-4,4,4-trifluoro-3-(nitromethyl)butanamide (CID 163852937) is N-(2,3-dimethylphenyl)-4,4,4-trifluoro-3-(nitromethyl)butanamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-4,4,4-trifluoro-3-(nitromethyl)butanamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-4,4,4-trifluoro-3-(nitromethyl)butanamide is Cc1cccc(NC(=O)CC(C[N+](=O)[O-])C(F)(F)F)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-4,4,4-trifluoro-3-(nitromethyl)butanamide?
The InChIKey is OVXMKPLNRZTACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-8-4-3-5-11(9(8)2)17-12(19)6-10(7-18(20)21)13(14,15)16/h3-5,10H,6-7H2,1-2H3,(H,17,19).
What are the key properties of N-(2,3-dimethylphenyl)-4,4,4-trifluoro-3-(nitromethyl)butanamide?
N-(2,3-dimethylphenyl)-4,4,4-trifluoro-3-(nitromethyl)butanamide has a molecular weight of 304.27 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-4,4,4-trifluoro-3-(nitromethyl)butanamide is sourced from PubChem (CID 163852937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).