N-methyl-4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-N-propan-2-ylbenzamide

C19H20F3N3O3 — CID 32874617

IUPACN-methyl-4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1ccc(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20F3N3O3/c1-12(2)24(3)18(26)14-6-4-13(5-7-14)11-23-16-9-8-15(19(20,21)22)10-17(16)25(27)28/h4-10,12,23H,11H2,1-3H3
InChIKeyMNYSZMMRFQBUAP-UHFFFAOYSA-N
MW395.38 g/mol
LogP4.71
Rot. Bonds6

About N-methyl-4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-N-propan-2-ylbenzamide

N-methyl-4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-N-propan-2-ylbenzamide (PubChem CID 32874617) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is N-methyl-4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-methyl-4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-N-propan-2-ylbenzamide
PubChem CID32874617
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC NameN-methyl-4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1ccc(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20F3N3O3/c1-12(2)24(3)18(26)14-6-4-13(5-7-14)11-23-16-9-8-15(19(20,21)22)10-17(16)25(27)28/h4-10,12,23H,11H2,1-3H3
InChIKeyMNYSZMMRFQBUAP-UHFFFAOYSA-N
XLogP4.71
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.71
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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Related Compounds

(2S)-N-[(4-fluorophenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7611844
N-(2-amino-2-oxoethyl)-4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
CID 46494654
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
CID 75415547
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 24632049
(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 9277045
N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 55708985
3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 66106895
1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110823614
4-[(4-bromo-2-nitroanilino)methyl]-N,N-diethylbenzamide
CID 55680906
1-[3-nitro-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]phenyl]ethanone
CID 26035709

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of N-methyl-4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-N-propan-2-ylbenzamide (CID 32874617) is N-methyl-4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for N-methyl-4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for N-methyl-4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-N-propan-2-ylbenzamide is CC(C)N(C)C(=O)c1ccc(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-N-propan-2-ylbenzamide?
The InChIKey is MNYSZMMRFQBUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c1-12(2)24(3)18(26)14-6-4-13(5-7-14)11-23-16-9-8-15(19(20,21)22)10-17(16)25(27)28/h4-10,12,23H,11H2,1-3H3.
What are the key properties of N-methyl-4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-N-propan-2-ylbenzamide?
N-methyl-4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-N-propan-2-ylbenzamide has a molecular weight of 395.38 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 32874617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).