2-N-(3-methylbutyl)-3-N-[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine

C20H21F3N4 — CID 44532651

IUPAC2-N-(3-methylbutyl)-3-N-[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
SMILESCC(C)CCNc1nc2ccccc2nc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N4/c1-13(2)10-11-24-18-19(27-17-9-4-3-8-16(17)26-18)25-15-7-5-6-14(12-15)20(21,22)23/h3-9,12-13H,10-11H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyMFBFYWQWLXEPJV-UHFFFAOYSA-N
MW374.41 g/mol
LogP5.85
Rot. Bonds6

About 2-N-(3-methylbutyl)-3-N-[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine

2-N-(3-methylbutyl)-3-N-[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine (PubChem CID 44532651) has the molecular formula C20H21F3N4 and a molecular weight of 374.41 g/mol. Its IUPAC name is 2-N-(3-methylbutyl)-3-N-[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine.

Molecular Properties

Compound Name2-N-(3-methylbutyl)-3-N-[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
PubChem CID44532651
Molecular FormulaC20H21F3N4
Molecular Weight374.41 g/mol
Exact Mass374.17
IUPAC Name2-N-(3-methylbutyl)-3-N-[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
SMILESCC(C)CCNc1nc2ccccc2nc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N4/c1-13(2)10-11-24-18-19(27-17-9-4-3-8-16(17)26-18)25-15-7-5-6-14(12-15)20(21,22)23/h3-9,12-13H,10-11H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyMFBFYWQWLXEPJV-UHFFFAOYSA-N
XLogP5.85
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.41
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methylbutyl)-3-N-[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine?
The IUPAC name of 2-N-(3-methylbutyl)-3-N-[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine (CID 44532651) is 2-N-(3-methylbutyl)-3-N-[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine.
What is the SMILES notation for 2-N-(3-methylbutyl)-3-N-[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine?
The canonical SMILES for 2-N-(3-methylbutyl)-3-N-[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine is CC(C)CCNc1nc2ccccc2nc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-N-(3-methylbutyl)-3-N-[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine?
The InChIKey is MFBFYWQWLXEPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4/c1-13(2)10-11-24-18-19(27-17-9-4-3-8-16(17)26-18)25-15-7-5-6-14(12-15)20(21,22)23/h3-9,12-13H,10-11H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 2-N-(3-methylbutyl)-3-N-[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine?
2-N-(3-methylbutyl)-3-N-[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine has a molecular weight of 374.41 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methylbutyl)-3-N-[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine is sourced from PubChem (CID 44532651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).