2-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dimethylhydrazine

C9H8ClF3N4O4 — CID 13101276

IUPAC2-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dimethylhydrazine
SMILESCN(C)Nc1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClF3N4O4/c1-15(2)14-7-5(16(18)19)3-4(9(11,12)13)6(10)8(7)17(20)21/h3,14H,1-2H3
InChIKeyXXINHFSTFOKVBJ-UHFFFAOYSA-N
MW328.63 g/mol
LogP3.06
Rot. Bonds4

About 2-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dimethylhydrazine

2-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dimethylhydrazine (PubChem CID 13101276) has the molecular formula C9H8ClF3N4O4 and a molecular weight of 328.63 g/mol. Its IUPAC name is 2-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dimethylhydrazine.

Molecular Properties

Compound Name2-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dimethylhydrazine
PubChem CID13101276
Molecular FormulaC9H8ClF3N4O4
Molecular Weight328.63 g/mol
Exact Mass328.02
IUPAC Name2-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dimethylhydrazine
SMILESCN(C)Nc1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClF3N4O4/c1-15(2)14-7-5(16(18)19)3-4(9(11,12)13)6(10)8(7)17(20)21/h3,14H,1-2H3
InChIKeyXXINHFSTFOKVBJ-UHFFFAOYSA-N
XLogP3.06
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.63
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dimethylhydrazine?
The IUPAC name of 2-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dimethylhydrazine (CID 13101276) is 2-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dimethylhydrazine.
What is the SMILES notation for 2-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dimethylhydrazine?
The canonical SMILES for 2-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dimethylhydrazine is CN(C)Nc1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dimethylhydrazine?
The InChIKey is XXINHFSTFOKVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N4O4/c1-15(2)14-7-5(16(18)19)3-4(9(11,12)13)6(10)8(7)17(20)21/h3,14H,1-2H3.
What are the key properties of 2-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dimethylhydrazine?
2-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dimethylhydrazine has a molecular weight of 328.63 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,1-dimethylhydrazine is sourced from PubChem (CID 13101276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).