ethane;4-methylpiperidine-1-carbaldehyde;1,1,1-trifluoroethane

C11H22F3NO — CID 178037521

IUPACethane;4-methylpiperidine-1-carbaldehyde;1,1,1-trifluoroethane
SMILESCC.CC(F)(F)F.CC1CCN(C=O)CC1
InChIInChI=1S/C7H13NO.C2H3F3.C2H6/c1-7-2-4-8(6-9)5-3-7;1-2(3,4)5;1-2/h6-7H,2-5H2,1H3;1H3;1-2H3
InChIKeyJFTXGAKGWBTKSC-UHFFFAOYSA-N
MW241.30 g/mol
LogP3.47
Rot. Bonds1

About ethane;4-methylpiperidine-1-carbaldehyde;1,1,1-trifluoroethane

ethane;4-methylpiperidine-1-carbaldehyde;1,1,1-trifluoroethane (PubChem CID 178037521) has the molecular formula C11H22F3NO and a molecular weight of 241.30 g/mol. Its IUPAC name is ethane;4-methylpiperidine-1-carbaldehyde;1,1,1-trifluoroethane.

Molecular Properties

Compound Nameethane;4-methylpiperidine-1-carbaldehyde;1,1,1-trifluoroethane
PubChem CID178037521
Molecular FormulaC11H22F3NO
Molecular Weight241.30 g/mol
Exact Mass241.17
IUPAC Nameethane;4-methylpiperidine-1-carbaldehyde;1,1,1-trifluoroethane
SMILESCC.CC(F)(F)F.CC1CCN(C=O)CC1
InChIInChI=1S/C7H13NO.C2H3F3.C2H6/c1-7-2-4-8(6-9)5-3-7;1-2(3,4)5;1-2/h6-7H,2-5H2,1H3;1H3;1-2H3
InChIKeyJFTXGAKGWBTKSC-UHFFFAOYSA-N
XLogP3.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Fluoro-4-methylpiperidine-1-carbaldehyde
CID 129918325
N-Formyl-4-pipecoline
CID 11804772
1-(cis-3,5-Difluoro-4-methylpiperidin-1-yl)-2,2,2-trifluoroethan-1-one
CID 134827912
2,2,2-Trifluoro-1-(cis-3-fluoro-4-methylpiperidin-1-yl)ethan-1-one
CID 134827931
2,2,2-Trifluoro-1-(4-methylpiperidin-1-yl)ethanone
CID 3464522
1-(4-Ethylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 23381377
3,3,3-Trifluoro-1-(4-methylpiperidin-1-yl)propan-1-one
CID 51076749
2,2-Dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 57658017
2,2,2-Trifluoro-1-[4-(2-methylpropyl)piperidin-1-yl]ethanone
CID 57812999
4-(Trifluoromethyl)piperidine-1-carbaldehyde
CID 57948633
4-Tert-butyl-3,3-difluoropiperidine-1-carbaldehyde
CID 58394802
2,2,2-Trifluoro-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 58901636

Frequently Asked Questions

What is the IUPAC name of ethane;4-methylpiperidine-1-carbaldehyde;1,1,1-trifluoroethane?
The IUPAC name of ethane;4-methylpiperidine-1-carbaldehyde;1,1,1-trifluoroethane (CID 178037521) is ethane;4-methylpiperidine-1-carbaldehyde;1,1,1-trifluoroethane.
What is the SMILES notation for ethane;4-methylpiperidine-1-carbaldehyde;1,1,1-trifluoroethane?
The canonical SMILES for ethane;4-methylpiperidine-1-carbaldehyde;1,1,1-trifluoroethane is CC.CC(F)(F)F.CC1CCN(C=O)CC1.
What is the InChIKey of ethane;4-methylpiperidine-1-carbaldehyde;1,1,1-trifluoroethane?
The InChIKey is JFTXGAKGWBTKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C2H3F3.C2H6/c1-7-2-4-8(6-9)5-3-7;1-2(3,4)5;1-2/h6-7H,2-5H2,1H3;1H3;1-2H3.
What are the key properties of ethane;4-methylpiperidine-1-carbaldehyde;1,1,1-trifluoroethane?
ethane;4-methylpiperidine-1-carbaldehyde;1,1,1-trifluoroethane has a molecular weight of 241.30 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methylpiperidine-1-carbaldehyde;1,1,1-trifluoroethane is sourced from PubChem (CID 178037521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).