N-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide

C13H15ClF3N3O3 — CID 32651015

IUPACN-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClF3N3O3/c1-7(2)12(21)19-4-3-18-10-6-9(14)8(13(15,16)17)5-11(10)20(22)23/h5-7,18H,3-4H2,1-2H3,(H,19,21)
InChIKeyLBJPNNJIEDJMLW-UHFFFAOYSA-N
MW353.73 g/mol
LogP3.45
Rot. Bonds6

About N-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide

N-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide (PubChem CID 32651015) has the molecular formula C13H15ClF3N3O3 and a molecular weight of 353.73 g/mol. Its IUPAC name is N-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide
PubChem CID32651015
Molecular FormulaC13H15ClF3N3O3
Molecular Weight353.73 g/mol
Exact Mass353.08
IUPAC NameN-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClF3N3O3/c1-7(2)12(21)19-4-3-18-10-6-9(14)8(13(15,16)17)5-11(10)20(22)23/h5-7,18H,3-4H2,1-2H3,(H,19,21)
InChIKeyLBJPNNJIEDJMLW-UHFFFAOYSA-N
XLogP3.45
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.73
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 16959570
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
4-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide
CID 55346619
N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]-2-oxobutanamide
CID 54411831
5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline
CID 133423074
5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 55830936
(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 9277045
1-[[2-[[5-chloro-2-nitro-4-(trifluoromethyl)anilino]methyl]phenyl]methyl]pyrrolidin-2-one
CID 46405123
4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 115520545
[5-chloro-2-nitro-4-(trifluoromethyl)anilino]oxy-methoxy-oxophosphanium
CID 174438746
(3S)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 9114084
(3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 9114085

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide (CID 32651015) is N-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCNc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide?
The InChIKey is LBJPNNJIEDJMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O3/c1-7(2)12(21)19-4-3-18-10-6-9(14)8(13(15,16)17)5-11(10)20(22)23/h5-7,18H,3-4H2,1-2H3,(H,19,21).
What are the key properties of N-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide?
N-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide has a molecular weight of 353.73 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 32651015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).