2-methyl-4-(pyrrolidin-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydropyridine

C12H17F3N2 — CID 135135304

IUPAC2-methyl-4-(pyrrolidin-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydropyridine
SMILESCC1CC(CC2CCNC2)=C(C(F)(F)F)C=N1
InChIInChI=1S/C12H17F3N2/c1-8-4-10(5-9-2-3-16-6-9)11(7-17-8)12(13,14)15/h7-9,16H,2-6H2,1H3
InChIKeyKNSWUNXMSUEDCR-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.71
Rot. Bonds2

About 2-methyl-4-(pyrrolidin-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydropyridine

2-methyl-4-(pyrrolidin-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydropyridine (PubChem CID 135135304) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-methyl-4-(pyrrolidin-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydropyridine.

Molecular Properties

Compound Name2-methyl-4-(pyrrolidin-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydropyridine
PubChem CID135135304
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name2-methyl-4-(pyrrolidin-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydropyridine
SMILESCC1CC(CC2CCNC2)=C(C(F)(F)F)C=N1
InChIInChI=1S/C12H17F3N2/c1-8-4-10(5-9-2-3-16-6-9)11(7-17-8)12(13,14)15/h7-9,16H,2-6H2,1H3
InChIKeyKNSWUNXMSUEDCR-UHFFFAOYSA-N
XLogP2.71
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(pyrrolidin-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydropyridine?
The IUPAC name of 2-methyl-4-(pyrrolidin-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydropyridine (CID 135135304) is 2-methyl-4-(pyrrolidin-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydropyridine.
What is the SMILES notation for 2-methyl-4-(pyrrolidin-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydropyridine?
The canonical SMILES for 2-methyl-4-(pyrrolidin-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydropyridine is CC1CC(CC2CCNC2)=C(C(F)(F)F)C=N1.
What is the InChIKey of 2-methyl-4-(pyrrolidin-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydropyridine?
The InChIKey is KNSWUNXMSUEDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-8-4-10(5-9-2-3-16-6-9)11(7-17-8)12(13,14)15/h7-9,16H,2-6H2,1H3.
What are the key properties of 2-methyl-4-(pyrrolidin-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydropyridine?
2-methyl-4-(pyrrolidin-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydropyridine has a molecular weight of 246.28 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(pyrrolidin-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydropyridine is sourced from PubChem (CID 135135304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).