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

C12H17F3N2 — CID 135135148

IUPAC6-methyl-5-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)-3,4-dihydropyridine
SMILESCC1=C(CC2CCNC2)CC(C(F)(F)F)C=N1
InChIInChI=1S/C12H17F3N2/c1-8-10(4-9-2-3-16-6-9)5-11(7-17-8)12(13,14)15/h7,9,11,16H,2-6H2,1H3
InChIKeyMDNKNBFJZAZZFH-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.91
Rot. Bonds2

About 6-methyl-5-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)-3,4-dihydropyridine

6-methyl-5-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)-3,4-dihydropyridine (PubChem CID 135135148) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 6-methyl-5-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)-3,4-dihydropyridine.

Molecular Properties

Compound Name6-methyl-5-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)-3,4-dihydropyridine
PubChem CID135135148
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name6-methyl-5-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)-3,4-dihydropyridine
SMILESCC1=C(CC2CCNC2)CC(C(F)(F)F)C=N1
InChIInChI=1S/C12H17F3N2/c1-8-10(4-9-2-3-16-6-9)5-11(7-17-8)12(13,14)15/h7,9,11,16H,2-6H2,1H3
InChIKeyMDNKNBFJZAZZFH-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)-3,4-dihydropyridine?
The IUPAC name of 6-methyl-5-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)-3,4-dihydropyridine (CID 135135148) is 6-methyl-5-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)-3,4-dihydropyridine.
What is the SMILES notation for 6-methyl-5-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)-3,4-dihydropyridine?
The canonical SMILES for 6-methyl-5-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)-3,4-dihydropyridine is CC1=C(CC2CCNC2)CC(C(F)(F)F)C=N1.
What is the InChIKey of 6-methyl-5-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)-3,4-dihydropyridine?
The InChIKey is MDNKNBFJZAZZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-8-10(4-9-2-3-16-6-9)5-11(7-17-8)12(13,14)15/h7,9,11,16H,2-6H2,1H3.
What are the key properties of 6-methyl-5-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)-3,4-dihydropyridine?
6-methyl-5-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)-3,4-dihydropyridine has a molecular weight of 246.28 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)-3,4-dihydropyridine is sourced from PubChem (CID 135135148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).