3-chloro-2,6-dinitro-N-pentan-3-yl-4-(trifluoromethyl)aniline

C12H13ClF3N3O4 — CID 12895355

IUPAC3-chloro-2,6-dinitro-N-pentan-3-yl-4-(trifluoromethyl)aniline
SMILESCCC(CC)Nc1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H13ClF3N3O4/c1-3-6(4-2)17-10-8(18(20)21)5-7(12(14,15)16)9(13)11(10)19(22)23/h5-6,17H,3-4H2,1-2H3
InChIKeyZVKOAWGELPXYAQ-UHFFFAOYSA-N
MW355.70 g/mol
LogP4.78
Rot. Bonds6

About 3-chloro-2,6-dinitro-N-pentan-3-yl-4-(trifluoromethyl)aniline

3-chloro-2,6-dinitro-N-pentan-3-yl-4-(trifluoromethyl)aniline (PubChem CID 12895355) has the molecular formula C12H13ClF3N3O4 and a molecular weight of 355.70 g/mol. Its IUPAC name is 3-chloro-2,6-dinitro-N-pentan-3-yl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-2,6-dinitro-N-pentan-3-yl-4-(trifluoromethyl)aniline
PubChem CID12895355
Molecular FormulaC12H13ClF3N3O4
Molecular Weight355.70 g/mol
Exact Mass355.05
IUPAC Name3-chloro-2,6-dinitro-N-pentan-3-yl-4-(trifluoromethyl)aniline
SMILESCCC(CC)Nc1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H13ClF3N3O4/c1-3-6(4-2)17-10-8(18(20)21)5-7(12(14,15)16)9(13)11(10)19(22)23/h5-6,17H,3-4H2,1-2H3
InChIKeyZVKOAWGELPXYAQ-UHFFFAOYSA-N
XLogP4.78
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.70
LogP ≤ 54.78
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 3-chloro-2,6-dinitro-N-pentan-3-yl-4-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-2,6-dinitro-N-pentan-3-yl-4-(trifluoromethyl)aniline (CID 12895355) is 3-chloro-2,6-dinitro-N-pentan-3-yl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-2,6-dinitro-N-pentan-3-yl-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-2,6-dinitro-N-pentan-3-yl-4-(trifluoromethyl)aniline is CCC(CC)Nc1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-2,6-dinitro-N-pentan-3-yl-4-(trifluoromethyl)aniline?
The InChIKey is ZVKOAWGELPXYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N3O4/c1-3-6(4-2)17-10-8(18(20)21)5-7(12(14,15)16)9(13)11(10)19(22)23/h5-6,17H,3-4H2,1-2H3.
What are the key properties of 3-chloro-2,6-dinitro-N-pentan-3-yl-4-(trifluoromethyl)aniline?
3-chloro-2,6-dinitro-N-pentan-3-yl-4-(trifluoromethyl)aniline has a molecular weight of 355.70 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,6-dinitro-N-pentan-3-yl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 12895355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).