N,N-diethyl-6-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylhexan-1-amine

C17H25F3N2O3S — CID 19779481

IUPACN,N-diethyl-6-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylhexan-1-amine
SMILESCCN(CC)CCCCCCS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25F3N2O3S/c1-3-21(4-2)11-7-5-6-8-12-26(25)16-10-9-14(17(18,19)20)13-15(16)22(23)24/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyWYSDQACDGPHNRL-UHFFFAOYSA-N
MW394.46 g/mol
LogP4.62
Rot. Bonds11

About N,N-diethyl-6-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylhexan-1-amine

N,N-diethyl-6-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylhexan-1-amine (PubChem CID 19779481) has the molecular formula C17H25F3N2O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is N,N-diethyl-6-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylhexan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-6-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylhexan-1-amine
PubChem CID19779481
Molecular FormulaC17H25F3N2O3S
Molecular Weight394.46 g/mol
Exact Mass394.15
IUPAC NameN,N-diethyl-6-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylhexan-1-amine
SMILESCCN(CC)CCCCCCS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25F3N2O3S/c1-3-21(4-2)11-7-5-6-8-12-26(25)16-10-9-14(17(18,19)20)13-15(16)22(23)24/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyWYSDQACDGPHNRL-UHFFFAOYSA-N
XLogP4.62
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
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,N-diethyl-6-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylhexan-1-amine 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

6-[amino-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-N,N-diethylhexan-1-amine
CID 57253174
2,4-dinitro-1-pentylsulfinylbenzene
CID 154197608
[(2R)-butan-2-yl] 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 11862249
[(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 11888638
3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 3553905
cyclohexyl 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 40739651
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate
CID 42228191
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
6-[2-amino-4-(trifluoromethyl)phenyl]sulfinylhexan-1-ol
CID 107707391
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-6-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylhexan-1-amine?
The IUPAC name of N,N-diethyl-6-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylhexan-1-amine (CID 19779481) is N,N-diethyl-6-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylhexan-1-amine.
What is the SMILES notation for N,N-diethyl-6-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylhexan-1-amine?
The canonical SMILES for N,N-diethyl-6-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylhexan-1-amine is CCN(CC)CCCCCCS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N,N-diethyl-6-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylhexan-1-amine?
The InChIKey is WYSDQACDGPHNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2O3S/c1-3-21(4-2)11-7-5-6-8-12-26(25)16-10-9-14(17(18,19)20)13-15(16)22(23)24/h9-10,13H,3-8,11-12H2,1-2H3.
What are the key properties of N,N-diethyl-6-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylhexan-1-amine?
N,N-diethyl-6-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylhexan-1-amine has a molecular weight of 394.46 g/mol, XLogP of 4.62, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-6-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylhexan-1-amine is sourced from PubChem (CID 19779481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).