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

C12H19F3N2 — CID 112737126

IUPAC1-[[(3S)-piperidin-3-yl]methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESFC(F)(F)C1=CCN(C[C@H]2CCCNC2)CC1
InChIInChI=1S/C12H19F3N2/c13-12(14,15)11-3-6-17(7-4-11)9-10-2-1-5-16-8-10/h3,10,16H,1-2,4-9H2/t10-/m0/s1
InChIKeyGSMHDOIWKMEZRV-JTQLQIEISA-N
MW248.29 g/mol
LogP2.18
Rot. Bonds2

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

1-[[(3S)-piperidin-3-yl]methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (PubChem CID 112737126) has the molecular formula C12H19F3N2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-[[(3S)-piperidin-3-yl]methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[[(3S)-piperidin-3-yl]methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
PubChem CID112737126
Molecular FormulaC12H19F3N2
Molecular Weight248.29 g/mol
Exact Mass248.15
IUPAC Name1-[[(3S)-piperidin-3-yl]methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESFC(F)(F)C1=CCN(C[C@H]2CCCNC2)CC1
InChIInChI=1S/C12H19F3N2/c13-12(14,15)11-3-6-17(7-4-11)9-10-2-1-5-16-8-10/h3,10,16H,1-2,4-9H2/t10-/m0/s1
InChIKeyGSMHDOIWKMEZRV-JTQLQIEISA-N
XLogP2.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-difluoro-4-propan-2-yl-2,6-dihydro-1H-pyridine
CID 172353948
1-[[5-(Trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine
CID 175814400
3,3-difluoro-4-propan-2-yl-2,6-dihydro-1H-pyridine;ethane
CID 177353262
N-(cyclohex-3-en-1-ylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 61951310
N-ethyl-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]prop-2-en-1-amine
CID 103070856
2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366474
1-[(2-methylpiperidin-4-yl)methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 106741221
4,4-dimethyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentan-1-amine
CID 107473680
1-(2-piperidin-3-ylethyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 113591662
1-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperazine
CID 113591663
1-(2-piperidin-4-ylethyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 113591684
2-ethyl-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-amine
CID 113591687

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-piperidin-3-yl]methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[[(3S)-piperidin-3-yl]methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (CID 112737126) is 1-[[(3S)-piperidin-3-yl]methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[[(3S)-piperidin-3-yl]methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[[(3S)-piperidin-3-yl]methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is FC(F)(F)C1=CCN(C[C@H]2CCCNC2)CC1.
What is the InChIKey of 1-[[(3S)-piperidin-3-yl]methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is GSMHDOIWKMEZRV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19F3N2/c13-12(14,15)11-3-6-17(7-4-11)9-10-2-1-5-16-8-10/h3,10,16H,1-2,4-9H2/t10-/m0/s1.
What are the key properties of 1-[[(3S)-piperidin-3-yl]methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
1-[[(3S)-piperidin-3-yl]methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 248.29 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-piperidin-3-yl]methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 112737126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).