N,N-dimethyl-4-nitro-2-(trifluoromethyl)aniline

C9H9F3N2O2 — CID 521528

IUPACN,N-dimethyl-4-nitro-2-(trifluoromethyl)aniline
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C9H9F3N2O2/c1-13(2)8-4-3-6(14(15)16)5-7(8)9(10,11)12/h3-5H,1-2H3
InChIKeyOIZCWRMHLSZGKT-UHFFFAOYSA-N
MW234.18 g/mol
LogP2.68
Rot. Bonds2

About N,N-dimethyl-4-nitro-2-(trifluoromethyl)aniline

N,N-dimethyl-4-nitro-2-(trifluoromethyl)aniline (PubChem CID 521528) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is N,N-dimethyl-4-nitro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-nitro-2-(trifluoromethyl)aniline
PubChem CID521528
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC NameN,N-dimethyl-4-nitro-2-(trifluoromethyl)aniline
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C9H9F3N2O2/c1-13(2)8-4-3-6(14(15)16)5-7(8)9(10,11)12/h3-5H,1-2H3
InChIKeyOIZCWRMHLSZGKT-UHFFFAOYSA-N
XLogP2.68
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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,N-dimethyl-4-nitro-2-(trifluoromethyl)aniline?
The IUPAC name of N,N-dimethyl-4-nitro-2-(trifluoromethyl)aniline (CID 521528) is N,N-dimethyl-4-nitro-2-(trifluoromethyl)aniline.
What is the SMILES notation for N,N-dimethyl-4-nitro-2-(trifluoromethyl)aniline?
The canonical SMILES for N,N-dimethyl-4-nitro-2-(trifluoromethyl)aniline is CN(C)c1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of N,N-dimethyl-4-nitro-2-(trifluoromethyl)aniline?
The InChIKey is OIZCWRMHLSZGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-13(2)8-4-3-6(14(15)16)5-7(8)9(10,11)12/h3-5H,1-2H3.
What are the key properties of N,N-dimethyl-4-nitro-2-(trifluoromethyl)aniline?
N,N-dimethyl-4-nitro-2-(trifluoromethyl)aniline has a molecular weight of 234.18 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-nitro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 521528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).