N,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

C12H13F3N2O3 — CID 12896998

IUPACN,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)C(=O)N(C)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O3/c1-7(2)11(18)16(3)8-4-5-10(17(19)20)9(6-8)12(13,14)15/h4-7H,1-3H3
InChIKeyBDQDENLWTJFKNB-UHFFFAOYSA-N
MW290.24 g/mol
LogP3.23
Rot. Bonds3

About N,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

N,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 12896998) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is N,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID12896998
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC NameN,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)C(=O)N(C)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O3/c1-7(2)11(18)16(3)8-4-5-10(17(19)20)9(6-8)12(13,14)15/h4-7H,1-3H3
InChIKeyBDQDENLWTJFKNB-UHFFFAOYSA-N
XLogP3.23
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 53.23
H-Bond Donors ≤ 50
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

[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
CID 154212904
2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol
CID 61233656
N-(ethylcarbamoyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 146350646
methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 124507305
(1R)-N-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine
CID 165351611
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
N-(5-fluoro-4-nitronaphthalen-1-yl)-N,2-dimethylpropanamide
CID 142129643
[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone
CID 86190573
4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol
CID 63201107
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
2-methyl-N-[[4-nitro-3-(trifluoromethyl)phenyl]carbamothioyl]propanamide
CID 154147618
3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid
CID 105355281

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (CID 12896998) is N,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is CC(C)C(=O)N(C)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of N,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is BDQDENLWTJFKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-7(2)11(18)16(3)8-4-5-10(17(19)20)9(6-8)12(13,14)15/h4-7H,1-3H3.
What are the key properties of N,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
N,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 290.24 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 12896998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).