quinoxaline-2-carboxylic acid;N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine

C21H22F3N3O2 — CID 162622828

IUPACquinoxaline-2-carboxylic acid;N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
SMILESCCCCNCc1cccc(C(F)(F)F)c1.O=C(O)c1cnc2ccccc2n1
InChIInChI=1S/C12H16F3N.C9H6N2O2/c1-2-3-7-16-9-10-5-4-6-11(8-10)12(13,14)15;12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h4-6,8,16H,2-3,7,9H2,1H3;1-5H,(H,12,13)
InChIKeyHNXMVAUXCJMEKB-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.92
Rot. Bonds6

About quinoxaline-2-carboxylic acid;N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine

quinoxaline-2-carboxylic acid;N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine (PubChem CID 162622828) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is quinoxaline-2-carboxylic acid;N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine.

Molecular Properties

Compound Namequinoxaline-2-carboxylic acid;N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
PubChem CID162622828
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Namequinoxaline-2-carboxylic acid;N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
SMILESCCCCNCc1cccc(C(F)(F)F)c1.O=C(O)c1cnc2ccccc2n1
InChIInChI=1S/C12H16F3N.C9H6N2O2/c1-2-3-7-16-9-10-5-4-6-11(8-10)12(13,14)15;12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h4-6,8,16H,2-3,7,9H2,1H3;1-5H,(H,12,13)
InChIKeyHNXMVAUXCJMEKB-UHFFFAOYSA-N
XLogP4.92
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of quinoxaline-2-carboxylic acid;N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine?
The IUPAC name of quinoxaline-2-carboxylic acid;N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine (CID 162622828) is quinoxaline-2-carboxylic acid;N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine.
What is the SMILES notation for quinoxaline-2-carboxylic acid;N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine?
The canonical SMILES for quinoxaline-2-carboxylic acid;N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine is CCCCNCc1cccc(C(F)(F)F)c1.O=C(O)c1cnc2ccccc2n1.
What is the InChIKey of quinoxaline-2-carboxylic acid;N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine?
The InChIKey is HNXMVAUXCJMEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N.C9H6N2O2/c1-2-3-7-16-9-10-5-4-6-11(8-10)12(13,14)15;12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h4-6,8,16H,2-3,7,9H2,1H3;1-5H,(H,12,13).
What are the key properties of quinoxaline-2-carboxylic acid;N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine?
quinoxaline-2-carboxylic acid;N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine has a molecular weight of 405.42 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for quinoxaline-2-carboxylic acid;N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine is sourced from PubChem (CID 162622828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).