4-nitro-N,N-bis[4-nitro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline

C21H9F9N4O6 — CID 46833054

IUPAC4-nitro-N,N-bis[4-nitro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C21H9F9N4O6/c22-19(23,24)13-7-10(1-4-16(13)32(35)36)31(11-2-5-17(33(37)38)14(8-11)20(25,26)27)12-3-6-18(34(39)40)15(9-12)21(28,29)30/h1-9H
InChIKeyUOWSBUXCCWTFOQ-UHFFFAOYSA-N
MW584.31 g/mol
LogP7.94
Rot. Bonds6

About 4-nitro-N,N-bis[4-nitro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline

4-nitro-N,N-bis[4-nitro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline (PubChem CID 46833054) has the molecular formula C21H9F9N4O6 and a molecular weight of 584.31 g/mol. Its IUPAC name is 4-nitro-N,N-bis[4-nitro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-nitro-N,N-bis[4-nitro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline
PubChem CID46833054
Molecular FormulaC21H9F9N4O6
Molecular Weight584.31 g/mol
Exact Mass584.04
IUPAC Name4-nitro-N,N-bis[4-nitro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C21H9F9N4O6/c22-19(23,24)13-7-10(1-4-16(13)32(35)36)31(11-2-5-17(33(37)38)14(8-11)20(25,26)27)12-3-6-18(34(39)40)15(9-12)21(28,29)30/h1-9H
InChIKeyUOWSBUXCCWTFOQ-UHFFFAOYSA-N
XLogP7.94
TPSA132.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.31
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-N,N-bis[4-nitro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-nitro-N,N-bis[4-nitro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline (CID 46833054) is 4-nitro-N,N-bis[4-nitro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-nitro-N,N-bis[4-nitro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-nitro-N,N-bis[4-nitro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline is O=[N+]([O-])c1ccc(N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of 4-nitro-N,N-bis[4-nitro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline?
The InChIKey is UOWSBUXCCWTFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9F9N4O6/c22-19(23,24)13-7-10(1-4-16(13)32(35)36)31(11-2-5-17(33(37)38)14(8-11)20(25,26)27)12-3-6-18(34(39)40)15(9-12)21(28,29)30/h1-9H.
What are the key properties of 4-nitro-N,N-bis[4-nitro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline?
4-nitro-N,N-bis[4-nitro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline has a molecular weight of 584.31 g/mol, XLogP of 7.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N,N-bis[4-nitro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 46833054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).