cyclohexanamine;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;3-phenyl-3-(trifluoromethyl)diazirine

C29H33F3N4O4 — CID 167579939

IUPACcyclohexanamine;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;3-phenyl-3-(trifluoromethyl)diazirine
SMILESFC(F)(F)C1(c2ccccc2)N=N1.NC1CCCCC1.O=C(ON1C(=O)c2ccccc2C1=O)C1CCCCC1
InChIInChI=1S/C15H15NO4.C8H5F3N2.C6H13N/c17-13-11-8-4-5-9-12(11)14(18)16(13)20-15(19)10-6-2-1-3-7-10;9-8(10,11)7(12-13-7)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6/h4-5,8-10H,1-3,6-7H2;1-5H;6H,1-5,7H2
InChIKeyHAXIUZHKAZABBP-UHFFFAOYSA-N
MW558.60 g/mol
LogP6.47
Rot. Bonds3

About cyclohexanamine;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;3-phenyl-3-(trifluoromethyl)diazirine

cyclohexanamine;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;3-phenyl-3-(trifluoromethyl)diazirine (PubChem CID 167579939) has the molecular formula C29H33F3N4O4 and a molecular weight of 558.60 g/mol. Its IUPAC name is cyclohexanamine;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;3-phenyl-3-(trifluoromethyl)diazirine.

Molecular Properties

Compound Namecyclohexanamine;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;3-phenyl-3-(trifluoromethyl)diazirine
PubChem CID167579939
Molecular FormulaC29H33F3N4O4
Molecular Weight558.60 g/mol
Exact Mass558.25
IUPAC Namecyclohexanamine;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;3-phenyl-3-(trifluoromethyl)diazirine
SMILESFC(F)(F)C1(c2ccccc2)N=N1.NC1CCCCC1.O=C(ON1C(=O)c2ccccc2C1=O)C1CCCCC1
InChIInChI=1S/C15H15NO4.C8H5F3N2.C6H13N/c17-13-11-8-4-5-9-12(11)14(18)16(13)20-15(19)10-6-2-1-3-7-10;9-8(10,11)7(12-13-7)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6/h4-5,8-10H,1-3,6-7H2;1-5H;6H,1-5,7H2
InChIKeyHAXIUZHKAZABBP-UHFFFAOYSA-N
XLogP6.47
TPSA114.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;3-phenyl-3-(trifluoromethyl)diazirine?
The IUPAC name of cyclohexanamine;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;3-phenyl-3-(trifluoromethyl)diazirine (CID 167579939) is cyclohexanamine;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;3-phenyl-3-(trifluoromethyl)diazirine.
What is the SMILES notation for cyclohexanamine;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;3-phenyl-3-(trifluoromethyl)diazirine?
The canonical SMILES for cyclohexanamine;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;3-phenyl-3-(trifluoromethyl)diazirine is FC(F)(F)C1(c2ccccc2)N=N1.NC1CCCCC1.O=C(ON1C(=O)c2ccccc2C1=O)C1CCCCC1.
What is the InChIKey of cyclohexanamine;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;3-phenyl-3-(trifluoromethyl)diazirine?
The InChIKey is HAXIUZHKAZABBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4.C8H5F3N2.C6H13N/c17-13-11-8-4-5-9-12(11)14(18)16(13)20-15(19)10-6-2-1-3-7-10;9-8(10,11)7(12-13-7)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6/h4-5,8-10H,1-3,6-7H2;1-5H;6H,1-5,7H2.
What are the key properties of cyclohexanamine;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;3-phenyl-3-(trifluoromethyl)diazirine?
cyclohexanamine;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;3-phenyl-3-(trifluoromethyl)diazirine has a molecular weight of 558.60 g/mol, XLogP of 6.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;3-phenyl-3-(trifluoromethyl)diazirine is sourced from PubChem (CID 167579939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).