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

C13H14F3N3O4 — CID 544516

IUPACN-cyclohexyl-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NC1CCCCC1
InChIInChI=1S/C13H14F3N3O4/c14-13(15,16)8-6-10(18(20)21)12(11(7-8)19(22)23)17-9-4-2-1-3-5-9/h6-7,9,17H,1-5H2
InChIKeyBPONCRGKKXZYJF-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.27
Rot. Bonds4

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

N-cyclohexyl-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 544516) has the molecular formula C13H14F3N3O4 and a molecular weight of 333.27 g/mol. Its IUPAC name is N-cyclohexyl-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-cyclohexyl-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID544516
Molecular FormulaC13H14F3N3O4
Molecular Weight333.27 g/mol
Exact Mass333.09
IUPAC NameN-cyclohexyl-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NC1CCCCC1
InChIInChI=1S/C13H14F3N3O4/c14-13(15,16)8-6-10(18(20)21)12(11(7-8)19(22)23)17-9-4-2-1-3-5-9/h6-7,9,17H,1-5H2
InChIKeyBPONCRGKKXZYJF-UHFFFAOYSA-N
XLogP4.27
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.27
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-cyclohexyl-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-cyclohexyl-2,6-dinitro-4-(trifluoromethyl)aniline (CID 544516) is N-cyclohexyl-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-cyclohexyl-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-cyclohexyl-2,6-dinitro-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is BPONCRGKKXZYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O4/c14-13(15,16)8-6-10(18(20)21)12(11(7-8)19(22)23)17-9-4-2-1-3-5-9/h6-7,9,17H,1-5H2.
What are the key properties of N-cyclohexyl-2,6-dinitro-4-(trifluoromethyl)aniline?
N-cyclohexyl-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 333.27 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 544516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).