3-N,3-N-dimethyl-1-N-[2-nitro-4-(trifluoromethyl)phenyl]benzene-1,3-diamine

C15H14F3N3O2 — CID 2928153

IUPAC3-N,3-N-dimethyl-1-N-[2-nitro-4-(trifluoromethyl)phenyl]benzene-1,3-diamine
SMILESCN(C)c1cccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H14F3N3O2/c1-20(2)12-5-3-4-11(9-12)19-13-7-6-10(15(16,17)18)8-14(13)21(22)23/h3-9,19H,1-2H3
InChIKeyUXGUOOHYTMBWSW-UHFFFAOYSA-N
MW325.29 g/mol
LogP4.42
Rot. Bonds4

About 3-N,3-N-dimethyl-1-N-[2-nitro-4-(trifluoromethyl)phenyl]benzene-1,3-diamine

3-N,3-N-dimethyl-1-N-[2-nitro-4-(trifluoromethyl)phenyl]benzene-1,3-diamine (PubChem CID 2928153) has the molecular formula C15H14F3N3O2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 3-N,3-N-dimethyl-1-N-[2-nitro-4-(trifluoromethyl)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N-dimethyl-1-N-[2-nitro-4-(trifluoromethyl)phenyl]benzene-1,3-diamine
PubChem CID2928153
Molecular FormulaC15H14F3N3O2
Molecular Weight325.29 g/mol
Exact Mass325.10
IUPAC Name3-N,3-N-dimethyl-1-N-[2-nitro-4-(trifluoromethyl)phenyl]benzene-1,3-diamine
SMILESCN(C)c1cccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H14F3N3O2/c1-20(2)12-5-3-4-11(9-12)19-13-7-6-10(15(16,17)18)8-14(13)21(22)23/h3-9,19H,1-2H3
InChIKeyUXGUOOHYTMBWSW-UHFFFAOYSA-N
XLogP4.42
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-N,3-N-dimethyl-1-N-[2-nitro-4-(trifluoromethyl)phenyl]benzene-1,3-diamine?
The IUPAC name of 3-N,3-N-dimethyl-1-N-[2-nitro-4-(trifluoromethyl)phenyl]benzene-1,3-diamine (CID 2928153) is 3-N,3-N-dimethyl-1-N-[2-nitro-4-(trifluoromethyl)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N,3-N-dimethyl-1-N-[2-nitro-4-(trifluoromethyl)phenyl]benzene-1,3-diamine?
The canonical SMILES for 3-N,3-N-dimethyl-1-N-[2-nitro-4-(trifluoromethyl)phenyl]benzene-1,3-diamine is CN(C)c1cccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of 3-N,3-N-dimethyl-1-N-[2-nitro-4-(trifluoromethyl)phenyl]benzene-1,3-diamine?
The InChIKey is UXGUOOHYTMBWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2/c1-20(2)12-5-3-4-11(9-12)19-13-7-6-10(15(16,17)18)8-14(13)21(22)23/h3-9,19H,1-2H3.
What are the key properties of 3-N,3-N-dimethyl-1-N-[2-nitro-4-(trifluoromethyl)phenyl]benzene-1,3-diamine?
3-N,3-N-dimethyl-1-N-[2-nitro-4-(trifluoromethyl)phenyl]benzene-1,3-diamine has a molecular weight of 325.29 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-dimethyl-1-N-[2-nitro-4-(trifluoromethyl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 2928153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).