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

C10H6Cl2F3N3O4 — CID 21413090

IUPAC3-chloro-N-(2-chloroprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESC=C(Cl)CNc1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H6Cl2F3N3O4/c1-4(11)3-16-8-6(17(19)20)2-5(10(13,14)15)7(12)9(8)18(21)22/h2,16H,1,3H2
InChIKeyWDLKKNHWFOKLRK-UHFFFAOYSA-N
MW360.08 g/mol
LogP4.34
Rot. Bonds5

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

3-chloro-N-(2-chloroprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 21413090) has the molecular formula C10H6Cl2F3N3O4 and a molecular weight of 360.08 g/mol. Its IUPAC name is 3-chloro-N-(2-chloroprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-(2-chloroprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID21413090
Molecular FormulaC10H6Cl2F3N3O4
Molecular Weight360.08 g/mol
Exact Mass358.97
IUPAC Name3-chloro-N-(2-chloroprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESC=C(Cl)CNc1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H6Cl2F3N3O4/c1-4(11)3-16-8-6(17(19)20)2-5(10(13,14)15)7(12)9(8)18(21)22/h2,16H,1,3H2
InChIKeyWDLKKNHWFOKLRK-UHFFFAOYSA-N
XLogP4.34
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.08
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 20571869
3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21413083
(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-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21321500
2-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 14478865
3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium
CID 90239361
2,6-dichloro-N-(2-chloroprop-2-enyl)-4-nitroaniline
CID 106891675
3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile
CID 21321515
4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid
CID 22137841
2-bromo-1-tert-butyl-4-chloro-3,5-dinitrobenzene
CID 168875960
[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-pentyldiazene
CID 57068628
4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene
CID 118480839

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-chloroprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-N-(2-chloroprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline (CID 21413090) is 3-chloro-N-(2-chloroprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-N-(2-chloroprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-N-(2-chloroprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline is C=C(Cl)CNc1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(2-chloroprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is WDLKKNHWFOKLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2F3N3O4/c1-4(11)3-16-8-6(17(19)20)2-5(10(13,14)15)7(12)9(8)18(21)22/h2,16H,1,3H2.
What are the key properties of 3-chloro-N-(2-chloroprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
3-chloro-N-(2-chloroprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 360.08 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-chloroprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 21413090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).