N'-amino-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide

C23H21F3N4O2 — CID 143424550

IUPACN'-amino-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide
SMILESN/N=C(\N)c1ccc2c(c1)Oc1ccccc1C2=C1CC2CCC(C1)N2C(=O)C(F)(F)F
InChIInChI=1S/C23H21F3N4O2/c24-23(25,26)22(31)30-14-6-7-15(30)10-13(9-14)20-16-3-1-2-4-18(16)32-19-11-12(21(27)29-28)5-8-17(19)20/h1-5,8,11,14-15H,6-7,9-10,28H2,(H2,27,29)
InChIKeyKLSIVMQBGIZORW-UHFFFAOYSA-N
MW442.44 g/mol
LogP3.89
Rot. Bonds1

About N'-amino-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide

N'-amino-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide (PubChem CID 143424550) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is N'-amino-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide.

Molecular Properties

Compound NameN'-amino-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide
PubChem CID143424550
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC NameN'-amino-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide
SMILESN/N=C(\N)c1ccc2c(c1)Oc1ccccc1C2=C1CC2CCC(C1)N2C(=O)C(F)(F)F
InChIInChI=1S/C23H21F3N4O2/c24-23(25,26)22(31)30-14-6-7-15(30)10-13(9-14)20-16-3-1-2-4-18(16)32-19-11-12(21(27)29-28)5-8-17(19)20/h1-5,8,11,14-15H,6-7,9-10,28H2,(H2,27,29)
InChIKeyKLSIVMQBGIZORW-UHFFFAOYSA-N
XLogP3.89
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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'-amino-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide?
The IUPAC name of N'-amino-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide (CID 143424550) is N'-amino-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide.
What is the SMILES notation for N'-amino-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide?
The canonical SMILES for N'-amino-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide is N/N=C(\N)c1ccc2c(c1)Oc1ccccc1C2=C1CC2CCC(C1)N2C(=O)C(F)(F)F.
What is the InChIKey of N'-amino-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide?
The InChIKey is KLSIVMQBGIZORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c24-23(25,26)22(31)30-14-6-7-15(30)10-13(9-14)20-16-3-1-2-4-18(16)32-19-11-12(21(27)29-28)5-8-17(19)20/h1-5,8,11,14-15H,6-7,9-10,28H2,(H2,27,29).
What are the key properties of N'-amino-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide?
N'-amino-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide has a molecular weight of 442.44 g/mol, XLogP of 3.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide is sourced from PubChem (CID 143424550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).