1-methyl-4-[(2S)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine

C13H21F3N2 — CID 154946033

IUPAC1-methyl-4-[(2S)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine
SMILESCN1CC=C([C@@H]2CCCN2CCC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2/c1-17-8-4-11(5-9-17)12-3-2-7-18(12)10-6-13(14,15)16/h4,12H,2-3,5-10H2,1H3/t12-/m0/s1
InChIKeyPZMHDNQRHNWHIV-LBPRGKRZSA-N
MW262.32 g/mol
LogP2.67
Rot. Bonds3

About 1-methyl-4-[(2S)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine

1-methyl-4-[(2S)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine (PubChem CID 154946033) has the molecular formula C13H21F3N2 and a molecular weight of 262.32 g/mol. Its IUPAC name is 1-methyl-4-[(2S)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-methyl-4-[(2S)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine
PubChem CID154946033
Molecular FormulaC13H21F3N2
Molecular Weight262.32 g/mol
Exact Mass262.17
IUPAC Name1-methyl-4-[(2S)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine
SMILESCN1CC=C([C@@H]2CCCN2CCC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2/c1-17-8-4-11(5-9-17)12-3-2-7-18(12)10-6-13(14,15)16/h4,12H,2-3,5-10H2,1H3/t12-/m0/s1
InChIKeyPZMHDNQRHNWHIV-LBPRGKRZSA-N
XLogP2.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(1-methylpyrrolidin-2-yl)-3,6-dihydro-2H-pyridine
CID 44376874
8-(2,2,2-Trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 53699284
8-(Trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 67600447
1-(2,5-Difluorocyclohex-2-en-1-yl)-3-methylpyrrolidine
CID 69626988
3-ethyl-1-[[(4R)-4-fluorocyclohexen-1-yl]methyl]-2-methylpyrrolidine
CID 71132743
2-(Difluoromethyl)-5-(1-methylpyrrolidin-2-yl)-2,3-dihydropyridine
CID 89609670
2-(5-Fluoro-4-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrrolidine
CID 123245342
1-But-1-en-2-yl-2-(4-fluorobut-2-en-2-yl)pyrrolidine
CID 123701396
1-Ethyl-2-(4-fluoropenta-2,4-dien-2-yl)pyrrolidine
CID 123887890
N-ethyl-2-[(1E)-2-fluorobuta-1,3-dienyl]-3-(fluoromethyl)-N-methylcyclopent-2-en-1-amine
CID 131995465
(2R)-2-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpyrrolidine
CID 134386180
N,N-dimethyl-4-(trifluoromethyl)cyclohex-3-en-1-amine
CID 134459213

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2S)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-methyl-4-[(2S)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine (CID 154946033) is 1-methyl-4-[(2S)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-methyl-4-[(2S)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-methyl-4-[(2S)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine is CN1CC=C([C@@H]2CCCN2CCC(F)(F)F)CC1.
What is the InChIKey of 1-methyl-4-[(2S)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine?
The InChIKey is PZMHDNQRHNWHIV-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21F3N2/c1-17-8-4-11(5-9-17)12-3-2-7-18(12)10-6-13(14,15)16/h4,12H,2-3,5-10H2,1H3/t12-/m0/s1.
What are the key properties of 1-methyl-4-[(2S)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine?
1-methyl-4-[(2S)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine has a molecular weight of 262.32 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2S)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 154946033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).