2-N-[1-(trifluoromethyl)cyclopropyl]quinoline-2,6-diamine

C13H12F3N3 — CID 106217314

IUPAC2-N-[1-(trifluoromethyl)cyclopropyl]quinoline-2,6-diamine
SMILESNc1ccc2nc(NC3(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C13H12F3N3/c14-13(15,16)12(5-6-12)19-11-4-1-8-7-9(17)2-3-10(8)18-11/h1-4,7H,5-6,17H2,(H,18,19)
InChIKeyWFHVNNCQMUMCBF-UHFFFAOYSA-N
MW267.25 g/mol
LogP3.32
Rot. Bonds2

About 2-N-[1-(trifluoromethyl)cyclopropyl]quinoline-2,6-diamine

2-N-[1-(trifluoromethyl)cyclopropyl]quinoline-2,6-diamine (PubChem CID 106217314) has the molecular formula C13H12F3N3 and a molecular weight of 267.25 g/mol. Its IUPAC name is 2-N-[1-(trifluoromethyl)cyclopropyl]quinoline-2,6-diamine.

Molecular Properties

Compound Name2-N-[1-(trifluoromethyl)cyclopropyl]quinoline-2,6-diamine
PubChem CID106217314
Molecular FormulaC13H12F3N3
Molecular Weight267.25 g/mol
Exact Mass267.10
IUPAC Name2-N-[1-(trifluoromethyl)cyclopropyl]quinoline-2,6-diamine
SMILESNc1ccc2nc(NC3(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C13H12F3N3/c14-13(15,16)12(5-6-12)19-11-4-1-8-7-9(17)2-3-10(8)18-11/h1-4,7H,5-6,17H2,(H,18,19)
InChIKeyWFHVNNCQMUMCBF-UHFFFAOYSA-N
XLogP3.32
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(trifluoromethyl)cyclopropyl]quinoline-2,6-diamine?
The IUPAC name of 2-N-[1-(trifluoromethyl)cyclopropyl]quinoline-2,6-diamine (CID 106217314) is 2-N-[1-(trifluoromethyl)cyclopropyl]quinoline-2,6-diamine.
What is the SMILES notation for 2-N-[1-(trifluoromethyl)cyclopropyl]quinoline-2,6-diamine?
The canonical SMILES for 2-N-[1-(trifluoromethyl)cyclopropyl]quinoline-2,6-diamine is Nc1ccc2nc(NC3(C(F)(F)F)CC3)ccc2c1.
What is the InChIKey of 2-N-[1-(trifluoromethyl)cyclopropyl]quinoline-2,6-diamine?
The InChIKey is WFHVNNCQMUMCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3/c14-13(15,16)12(5-6-12)19-11-4-1-8-7-9(17)2-3-10(8)18-11/h1-4,7H,5-6,17H2,(H,18,19).
What are the key properties of 2-N-[1-(trifluoromethyl)cyclopropyl]quinoline-2,6-diamine?
2-N-[1-(trifluoromethyl)cyclopropyl]quinoline-2,6-diamine has a molecular weight of 267.25 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(trifluoromethyl)cyclopropyl]quinoline-2,6-diamine is sourced from PubChem (CID 106217314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).