N'-hydroxy-2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carboximidamide

C13H16F3N3O2 — CID 77102483

IUPACN'-hydroxy-2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carboximidamide
SMILESCC(Oc1nc2c(cc1C(N)=NO)CCCC2)C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c1-7(13(14,15)16)21-12-9(11(17)19-20)6-8-4-2-3-5-10(8)18-12/h6-7,20H,2-5H2,1H3,(H2,17,19)
InChIKeyGNTJKZQADJHXOC-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.38
Rot. Bonds3

About N'-hydroxy-2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carboximidamide

N'-hydroxy-2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carboximidamide (PubChem CID 77102483) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is N'-hydroxy-2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carboximidamide
PubChem CID77102483
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC NameN'-hydroxy-2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carboximidamide
SMILESCC(Oc1nc2c(cc1C(N)=NO)CCCC2)C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c1-7(13(14,15)16)21-12-9(11(17)19-20)6-8-4-2-3-5-10(8)18-12/h6-7,20H,2-5H2,1H3,(H2,17,19)
InChIKeyGNTJKZQADJHXOC-UHFFFAOYSA-N
XLogP2.38
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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'-hydroxy-2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
The IUPAC name of N'-hydroxy-2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carboximidamide (CID 77102483) is N'-hydroxy-2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
The canonical SMILES for N'-hydroxy-2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carboximidamide is CC(Oc1nc2c(cc1C(N)=NO)CCCC2)C(F)(F)F.
What is the InChIKey of N'-hydroxy-2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
The InChIKey is GNTJKZQADJHXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-7(13(14,15)16)21-12-9(11(17)19-20)6-8-4-2-3-5-10(8)18-12/h6-7,20H,2-5H2,1H3,(H2,17,19).
What are the key properties of N'-hydroxy-2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
N'-hydroxy-2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carboximidamide has a molecular weight of 303.28 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carboximidamide is sourced from PubChem (CID 77102483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).