N-benzyl-2,6-dinitro-4-(trifluoromethyl)aniline

C14H10F3N3O4 — CID 2847771

IUPACN-benzyl-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCc1ccccc1
InChIInChI=1S/C14H10F3N3O4/c15-14(16,17)10-6-11(19(21)22)13(12(7-10)20(23)24)18-8-9-4-2-1-3-5-9/h1-7,18H,8H2
InChIKeyODNNQZPEJWHQRV-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.13
Rot. Bonds5

About N-benzyl-2,6-dinitro-4-(trifluoromethyl)aniline

N-benzyl-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 2847771) has the molecular formula C14H10F3N3O4 and a molecular weight of 341.25 g/mol. Its IUPAC name is N-benzyl-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-benzyl-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID2847771
Molecular FormulaC14H10F3N3O4
Molecular Weight341.25 g/mol
Exact Mass341.06
IUPAC NameN-benzyl-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCc1ccccc1
InChIInChI=1S/C14H10F3N3O4/c15-14(16,17)10-6-11(19(21)22)13(12(7-10)20(23)24)18-8-9-4-2-1-3-5-9/h1-7,18H,8H2
InChIKeyODNNQZPEJWHQRV-UHFFFAOYSA-N
XLogP4.13
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.13
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-benzyl-2,6-dinitro-4-(trifluoromethyl)aniline (CID 2847771) is N-benzyl-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-benzyl-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-benzyl-2,6-dinitro-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCc1ccccc1.
What is the InChIKey of N-benzyl-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is ODNNQZPEJWHQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O4/c15-14(16,17)10-6-11(19(21)22)13(12(7-10)20(23)24)18-8-9-4-2-1-3-5-9/h1-7,18H,8H2.
What are the key properties of N-benzyl-2,6-dinitro-4-(trifluoromethyl)aniline?
N-benzyl-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 341.25 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 2847771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).