4-methyl-2-[(trifluoromethylamino)methyl]quinoline-3-carbonitrile

C13H10F3N3 — CID 143123158

IUPAC4-methyl-2-[(trifluoromethylamino)methyl]quinoline-3-carbonitrile
SMILESCc1c(C#N)c(CNC(F)(F)F)nc2ccccc12
InChIInChI=1S/C13H10F3N3/c1-8-9-4-2-3-5-11(9)19-12(10(8)6-17)7-18-13(14,15)16/h2-5,18H,7H2,1H3
InChIKeyHRNPGPIRHRCQSJ-UHFFFAOYSA-N
MW265.24 g/mol
LogP3.02
Rot. Bonds2

About 4-methyl-2-[(trifluoromethylamino)methyl]quinoline-3-carbonitrile

4-methyl-2-[(trifluoromethylamino)methyl]quinoline-3-carbonitrile (PubChem CID 143123158) has the molecular formula C13H10F3N3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 4-methyl-2-[(trifluoromethylamino)methyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-[(trifluoromethylamino)methyl]quinoline-3-carbonitrile
PubChem CID143123158
Molecular FormulaC13H10F3N3
Molecular Weight265.24 g/mol
Exact Mass265.08
IUPAC Name4-methyl-2-[(trifluoromethylamino)methyl]quinoline-3-carbonitrile
SMILESCc1c(C#N)c(CNC(F)(F)F)nc2ccccc12
InChIInChI=1S/C13H10F3N3/c1-8-9-4-2-3-5-11(9)19-12(10(8)6-17)7-18-13(14,15)16/h2-5,18H,7H2,1H3
InChIKeyHRNPGPIRHRCQSJ-UHFFFAOYSA-N
XLogP3.02
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(trifluoromethylamino)methyl]quinoline-3-carbonitrile?
The IUPAC name of 4-methyl-2-[(trifluoromethylamino)methyl]quinoline-3-carbonitrile (CID 143123158) is 4-methyl-2-[(trifluoromethylamino)methyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-methyl-2-[(trifluoromethylamino)methyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-methyl-2-[(trifluoromethylamino)methyl]quinoline-3-carbonitrile is Cc1c(C#N)c(CNC(F)(F)F)nc2ccccc12.
What is the InChIKey of 4-methyl-2-[(trifluoromethylamino)methyl]quinoline-3-carbonitrile?
The InChIKey is HRNPGPIRHRCQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3/c1-8-9-4-2-3-5-11(9)19-12(10(8)6-17)7-18-13(14,15)16/h2-5,18H,7H2,1H3.
What are the key properties of 4-methyl-2-[(trifluoromethylamino)methyl]quinoline-3-carbonitrile?
4-methyl-2-[(trifluoromethylamino)methyl]quinoline-3-carbonitrile has a molecular weight of 265.24 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(trifluoromethylamino)methyl]quinoline-3-carbonitrile is sourced from PubChem (CID 143123158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).