methyl 4-amino-5,6,8-trifluoroquinoline-3-carboxylate

C11H7F3N2O2 — CID 102614880

IUPACmethyl 4-amino-5,6,8-trifluoroquinoline-3-carboxylate
SMILESCOC(=O)c1cnc2c(F)cc(F)c(F)c2c1N
InChIInChI=1S/C11H7F3N2O2/c1-18-11(17)4-3-16-10-6(13)2-5(12)8(14)7(10)9(4)15/h2-3H,1H3,(H2,15,16)
InChIKeyCIBPBWROZYBFBX-UHFFFAOYSA-N
MW256.18 g/mol
LogP2.02
Rot. Bonds1

About methyl 4-amino-5,6,8-trifluoroquinoline-3-carboxylate

methyl 4-amino-5,6,8-trifluoroquinoline-3-carboxylate (PubChem CID 102614880) has the molecular formula C11H7F3N2O2 and a molecular weight of 256.18 g/mol. Its IUPAC name is methyl 4-amino-5,6,8-trifluoroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5,6,8-trifluoroquinoline-3-carboxylate
PubChem CID102614880
Molecular FormulaC11H7F3N2O2
Molecular Weight256.18 g/mol
Exact Mass256.05
IUPAC Namemethyl 4-amino-5,6,8-trifluoroquinoline-3-carboxylate
SMILESCOC(=O)c1cnc2c(F)cc(F)c(F)c2c1N
InChIInChI=1S/C11H7F3N2O2/c1-18-11(17)4-3-16-10-6(13)2-5(12)8(14)7(10)9(4)15/h2-3H,1H3,(H2,15,16)
InChIKeyCIBPBWROZYBFBX-UHFFFAOYSA-N
XLogP2.02
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5,6,8-trifluoroquinoline-3-carboxylate?
The IUPAC name of methyl 4-amino-5,6,8-trifluoroquinoline-3-carboxylate (CID 102614880) is methyl 4-amino-5,6,8-trifluoroquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5,6,8-trifluoroquinoline-3-carboxylate?
The canonical SMILES for methyl 4-amino-5,6,8-trifluoroquinoline-3-carboxylate is COC(=O)c1cnc2c(F)cc(F)c(F)c2c1N.
What is the InChIKey of methyl 4-amino-5,6,8-trifluoroquinoline-3-carboxylate?
The InChIKey is CIBPBWROZYBFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2/c1-18-11(17)4-3-16-10-6(13)2-5(12)8(14)7(10)9(4)15/h2-3H,1H3,(H2,15,16).
What are the key properties of methyl 4-amino-5,6,8-trifluoroquinoline-3-carboxylate?
methyl 4-amino-5,6,8-trifluoroquinoline-3-carboxylate has a molecular weight of 256.18 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5,6,8-trifluoroquinoline-3-carboxylate is sourced from PubChem (CID 102614880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).