3-(azetidin-3-ylidenemethyl)-2-(1,1-difluoroethyl)-5-methylpiperidine

C12H20F2N2 — CID 176942219

IUPAC3-(azetidin-3-ylidenemethyl)-2-(1,1-difluoroethyl)-5-methylpiperidine
SMILESCC1CNC(C(C)(F)F)C(C=C2CNC2)C1
InChIInChI=1S/C12H20F2N2/c1-8-3-10(4-9-6-15-7-9)11(16-5-8)12(2,13)14/h4,8,10-11,15-16H,3,5-7H2,1-2H3
InChIKeyMMKGGMWNLOTVEH-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.79
Rot. Bonds2

About 3-(azetidin-3-ylidenemethyl)-2-(1,1-difluoroethyl)-5-methylpiperidine

3-(azetidin-3-ylidenemethyl)-2-(1,1-difluoroethyl)-5-methylpiperidine (PubChem CID 176942219) has the molecular formula C12H20F2N2 and a molecular weight of 230.30 g/mol. Its IUPAC name is 3-(azetidin-3-ylidenemethyl)-2-(1,1-difluoroethyl)-5-methylpiperidine.

Molecular Properties

Compound Name3-(azetidin-3-ylidenemethyl)-2-(1,1-difluoroethyl)-5-methylpiperidine
PubChem CID176942219
Molecular FormulaC12H20F2N2
Molecular Weight230.30 g/mol
Exact Mass230.16
IUPAC Name3-(azetidin-3-ylidenemethyl)-2-(1,1-difluoroethyl)-5-methylpiperidine
SMILESCC1CNC(C(C)(F)F)C(C=C2CNC2)C1
InChIInChI=1S/C12H20F2N2/c1-8-3-10(4-9-6-15-7-9)11(16-5-8)12(2,13)14/h4,8,10-11,15-16H,3,5-7H2,1-2H3
InChIKeyMMKGGMWNLOTVEH-UHFFFAOYSA-N
XLogP1.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 70327342
2-[5-(Trifluoromethyl)hept-1-en-2-yl]piperidine
CID 70329148
(2R,3R)-3-ethyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 70903487
1,1,1-Trifluoro-4-methyl-5-piperidin-2-ylhex-3-en-2-imine
CID 123932115
4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohex-2-en-1-amine
CID 163521059
ethane;(5E,6Z)-5-ethylidene-N-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]nona-6,8-dien-4-amine
CID 166157663
(2S,5S)-2-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-4,4-difluoro-5-methylpiperidine
CID 167033485
(2R,5S)-2-(4,4-difluorocyclohexen-1-yl)-5-methylpiperidine
CID 169114344
2-(4,4-Difluorocyclohexen-1-yl)-5-methylpiperidine
CID 169751451
2-(difluoromethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine
CID 172496591
(2R)-2-(difluoromethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine
CID 172496609
(2S)-2-(difluoromethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine
CID 172496820

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-ylidenemethyl)-2-(1,1-difluoroethyl)-5-methylpiperidine?
The IUPAC name of 3-(azetidin-3-ylidenemethyl)-2-(1,1-difluoroethyl)-5-methylpiperidine (CID 176942219) is 3-(azetidin-3-ylidenemethyl)-2-(1,1-difluoroethyl)-5-methylpiperidine.
What is the SMILES notation for 3-(azetidin-3-ylidenemethyl)-2-(1,1-difluoroethyl)-5-methylpiperidine?
The canonical SMILES for 3-(azetidin-3-ylidenemethyl)-2-(1,1-difluoroethyl)-5-methylpiperidine is CC1CNC(C(C)(F)F)C(C=C2CNC2)C1.
What is the InChIKey of 3-(azetidin-3-ylidenemethyl)-2-(1,1-difluoroethyl)-5-methylpiperidine?
The InChIKey is MMKGGMWNLOTVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2/c1-8-3-10(4-9-6-15-7-9)11(16-5-8)12(2,13)14/h4,8,10-11,15-16H,3,5-7H2,1-2H3.
What are the key properties of 3-(azetidin-3-ylidenemethyl)-2-(1,1-difluoroethyl)-5-methylpiperidine?
3-(azetidin-3-ylidenemethyl)-2-(1,1-difluoroethyl)-5-methylpiperidine has a molecular weight of 230.30 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-ylidenemethyl)-2-(1,1-difluoroethyl)-5-methylpiperidine is sourced from PubChem (CID 176942219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).