5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbaldehyde

C13H9F3N2O2 — CID 172526319

IUPAC5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbaldehyde
SMILESNc1c(F)c(F)c(F)c2c1c(=O)c(C=O)cn2C1CC1
InChIInChI=1S/C13H9F3N2O2/c14-8-9(15)11(17)7-12(10(8)16)18(6-1-2-6)3-5(4-19)13(7)20/h3-4,6H,1-2,17H2
InChIKeyJZBFQDPIUPIWCU-UHFFFAOYSA-N
MW282.22 g/mol
LogP2.15
Rot. Bonds2

About 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbaldehyde

5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbaldehyde (PubChem CID 172526319) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbaldehyde.

Molecular Properties

Compound Name5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbaldehyde
PubChem CID172526319
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Name5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbaldehyde
SMILESNc1c(F)c(F)c(F)c2c1c(=O)c(C=O)cn2C1CC1
InChIInChI=1S/C13H9F3N2O2/c14-8-9(15)11(17)7-12(10(8)16)18(6-1-2-6)3-5(4-19)13(7)20/h3-4,6H,1-2,17H2
InChIKeyJZBFQDPIUPIWCU-UHFFFAOYSA-N
XLogP2.15
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbaldehyde?
The IUPAC name of 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbaldehyde (CID 172526319) is 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbaldehyde.
What is the SMILES notation for 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbaldehyde?
The canonical SMILES for 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbaldehyde is Nc1c(F)c(F)c(F)c2c1c(=O)c(C=O)cn2C1CC1.
What is the InChIKey of 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbaldehyde?
The InChIKey is JZBFQDPIUPIWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c14-8-9(15)11(17)7-12(10(8)16)18(6-1-2-6)3-5(4-19)13(7)20/h3-4,6H,1-2,17H2.
What are the key properties of 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbaldehyde?
5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbaldehyde has a molecular weight of 282.22 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbaldehyde is sourced from PubChem (CID 172526319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).