2-methyl-6-(pyrrolidin-3-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridine

C12H17F3N2 — CID 135135451

IUPAC2-methyl-6-(pyrrolidin-3-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridine
SMILESCC1C=C(C(F)(F)F)C=C(CC2CCNC2)N1
InChIInChI=1S/C12H17F3N2/c1-8-4-10(12(13,14)15)6-11(17-8)5-9-2-3-16-7-9/h4,6,8-9,16-17H,2-3,5,7H2,1H3
InChIKeyVSZXGUNIKDOVGX-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.35
Rot. Bonds2

About 2-methyl-6-(pyrrolidin-3-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridine

2-methyl-6-(pyrrolidin-3-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridine (PubChem CID 135135451) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-methyl-6-(pyrrolidin-3-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridine.

Molecular Properties

Compound Name2-methyl-6-(pyrrolidin-3-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridine
PubChem CID135135451
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name2-methyl-6-(pyrrolidin-3-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridine
SMILESCC1C=C(C(F)(F)F)C=C(CC2CCNC2)N1
InChIInChI=1S/C12H17F3N2/c1-8-4-10(12(13,14)15)6-11(17-8)5-9-2-3-16-7-9/h4,6,8-9,16-17H,2-3,5,7H2,1H3
InChIKeyVSZXGUNIKDOVGX-UHFFFAOYSA-N
XLogP2.35
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(pyrrolidin-3-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridine?
The IUPAC name of 2-methyl-6-(pyrrolidin-3-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridine (CID 135135451) is 2-methyl-6-(pyrrolidin-3-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridine.
What is the SMILES notation for 2-methyl-6-(pyrrolidin-3-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridine?
The canonical SMILES for 2-methyl-6-(pyrrolidin-3-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridine is CC1C=C(C(F)(F)F)C=C(CC2CCNC2)N1.
What is the InChIKey of 2-methyl-6-(pyrrolidin-3-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridine?
The InChIKey is VSZXGUNIKDOVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-8-4-10(12(13,14)15)6-11(17-8)5-9-2-3-16-7-9/h4,6,8-9,16-17H,2-3,5,7H2,1H3.
What are the key properties of 2-methyl-6-(pyrrolidin-3-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridine?
2-methyl-6-(pyrrolidin-3-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridine has a molecular weight of 246.28 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(pyrrolidin-3-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridine is sourced from PubChem (CID 135135451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).