3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile

C14H6ClF3N4O4 — CID 21321515

IUPAC3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile
SMILESN#Cc1cccc(Nc2c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C14H6ClF3N4O4/c15-11-9(14(16,17)18)5-10(21(23)24)12(13(11)22(25)26)20-8-3-1-2-7(4-8)6-19/h1-5,20H
InChIKeyDNYAHFRMMQCPPX-UHFFFAOYSA-N
MW386.67 g/mol
LogP4.79
Rot. Bonds4

About 3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile

3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile (PubChem CID 21321515) has the molecular formula C14H6ClF3N4O4 and a molecular weight of 386.67 g/mol. Its IUPAC name is 3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile.

Molecular Properties

Compound Name3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile
PubChem CID21321515
Molecular FormulaC14H6ClF3N4O4
Molecular Weight386.67 g/mol
Exact Mass386.00
IUPAC Name3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile
SMILESN#Cc1cccc(Nc2c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C14H6ClF3N4O4/c15-11-9(14(16,17)18)5-10(21(23)24)12(13(11)22(25)26)20-8-3-1-2-7(4-8)6-19/h1-5,20H
InChIKeyDNYAHFRMMQCPPX-UHFFFAOYSA-N
XLogP4.79
TPSA122.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.67
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21321500
3-(3-chloro-2-nitroanilino)benzonitrile
CID 104838745
3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21413083
3-chloro-N-(2-chloroprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21413090
3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium
CID 90239361
3-[(6-hydrazinyl-3-nitro-2-pyridinyl)amino]benzonitrile
CID 80928418
2-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 14478865
3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 20571869
N-(3-cyanophenyl)-5-hydroxy-2-nitrobenzamide
CID 102740776
[2-(3-cyanoanilino)-5-nitropyrimidin-4-yl] thiocyanate
CID 21080669
3-(3-amino-2,4,6-trinitroanilino)phenol
CID 3808908
3-(4-acetyl-2-nitroanilino)benzonitrile
CID 9283379

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile?
The IUPAC name of 3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile (CID 21321515) is 3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile.
What is the SMILES notation for 3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile?
The canonical SMILES for 3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile is N#Cc1cccc(Nc2c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c2[N+](=O)[O-])c1.
What is the InChIKey of 3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile?
The InChIKey is DNYAHFRMMQCPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF3N4O4/c15-11-9(14(16,17)18)5-10(21(23)24)12(13(11)22(25)26)20-8-3-1-2-7(4-8)6-19/h1-5,20H.
What are the key properties of 3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile?
3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile has a molecular weight of 386.67 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile is sourced from PubChem (CID 21321515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).