3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline

C11H11ClF3N3O5 — CID 20571869

IUPAC3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCOCCCNc1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H11ClF3N3O5/c1-23-4-2-3-16-9-7(17(19)20)5-6(11(13,14)15)8(12)10(9)18(21)22/h5,16H,2-4H2,1H3
InChIKeyWUDWGEKDWQJABF-UHFFFAOYSA-N
MW357.67 g/mol
LogP3.62
Rot. Bonds7

About 3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline

3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 20571869) has the molecular formula C11H11ClF3N3O5 and a molecular weight of 357.67 g/mol. Its IUPAC name is 3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID20571869
Molecular FormulaC11H11ClF3N3O5
Molecular Weight357.67 g/mol
Exact Mass357.03
IUPAC Name3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCOCCCNc1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H11ClF3N3O5/c1-23-4-2-3-16-9-7(17(19)20)5-6(11(13,14)15)8(12)10(9)18(21)22/h5,16H,2-4H2,1H3
InChIKeyWUDWGEKDWQJABF-UHFFFAOYSA-N
XLogP3.62
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.67
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline 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

3-chloro-N-(2-chloroprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21413090
N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 43386208
3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21413083
4-(2-methoxyethylamino)-5-nitro-7-(trifluoromethyl)-1,3-benzodithiol-2-one
CID 20571867
3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21321500
2-chloro-N-(3-methoxypropyl)-6-nitroaniline
CID 62084770
4-chloro-N-(3-methoxypropyl)-2-nitroaniline
CID 43089839
2-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 14478865
(1E,3E)-4-chloro-5-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)hexa-1,3,5-triene-1,5-diamine
CID 88907698
3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile
CID 21321515
2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline
CID 103828455
N-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106832565

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline (CID 20571869) is 3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline is COCCCNc1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is WUDWGEKDWQJABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N3O5/c1-23-4-2-3-16-9-7(17(19)20)5-6(11(13,14)15)8(12)10(9)18(21)22/h5,16H,2-4H2,1H3.
What are the key properties of 3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 357.67 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 20571869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).