2-(cyclohexylmethylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one

C16H16F3N3O4 — CID 146000155

IUPAC2-(cyclohexylmethylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
SMILESO=c1nc(NCC2CCCCC2)oc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
InChIInChI=1S/C16H16F3N3O4/c17-16(18,19)10-6-11-13(12(7-10)22(24)25)26-15(21-14(11)23)20-8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,20,21,23)
InChIKeyBSPWYFFIHNXRSJ-UHFFFAOYSA-N
MW371.32 g/mol
LogP4.11
Rot. Bonds4

About 2-(cyclohexylmethylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one

2-(cyclohexylmethylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one (PubChem CID 146000155) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is 2-(cyclohexylmethylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name2-(cyclohexylmethylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
PubChem CID146000155
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Name2-(cyclohexylmethylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
SMILESO=c1nc(NCC2CCCCC2)oc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
InChIInChI=1S/C16H16F3N3O4/c17-16(18,19)10-6-11-13(12(7-10)22(24)25)26-15(21-14(11)23)20-8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,20,21,23)
InChIKeyBSPWYFFIHNXRSJ-UHFFFAOYSA-N
XLogP4.11
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 54.11
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-(cyclohexylmethylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one?
The IUPAC name of 2-(cyclohexylmethylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one (CID 146000155) is 2-(cyclohexylmethylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one.
What is the SMILES notation for 2-(cyclohexylmethylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one?
The canonical SMILES for 2-(cyclohexylmethylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one is O=c1nc(NCC2CCCCC2)oc2c([N+](=O)[O-])cc(C(F)(F)F)cc12.
What is the InChIKey of 2-(cyclohexylmethylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one?
The InChIKey is BSPWYFFIHNXRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4/c17-16(18,19)10-6-11-13(12(7-10)22(24)25)26-15(21-14(11)23)20-8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,20,21,23).
What are the key properties of 2-(cyclohexylmethylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one?
2-(cyclohexylmethylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one has a molecular weight of 371.32 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one is sourced from PubChem (CID 146000155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).