2-methyl-2-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]propanal

C11H18F3NO — CID 175567717

IUPAC2-methyl-2-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]propanal
SMILESCC(C)(C=O)C1CCN(C(F)C(F)F)CC1
InChIInChI=1S/C11H18F3NO/c1-11(2,7-16)8-3-5-15(6-4-8)10(14)9(12)13/h7-10H,3-6H2,1-2H3
InChIKeyMRTJANAQZVFIKL-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.48
Rot. Bonds4

About 2-methyl-2-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]propanal

2-methyl-2-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]propanal (PubChem CID 175567717) has the molecular formula C11H18F3NO and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-methyl-2-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]propanal.

Molecular Properties

Compound Name2-methyl-2-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]propanal
PubChem CID175567717
Molecular FormulaC11H18F3NO
Molecular Weight237.26 g/mol
Exact Mass237.13
IUPAC Name2-methyl-2-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]propanal
SMILESCC(C)(C=O)C1CCN(C(F)C(F)F)CC1
InChIInChI=1S/C11H18F3NO/c1-11(2,7-16)8-3-5-15(6-4-8)10(14)9(12)13/h7-10H,3-6H2,1-2H3
InChIKeyMRTJANAQZVFIKL-UHFFFAOYSA-N
XLogP2.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]propanal?
The IUPAC name of 2-methyl-2-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]propanal (CID 175567717) is 2-methyl-2-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]propanal.
What is the SMILES notation for 2-methyl-2-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]propanal?
The canonical SMILES for 2-methyl-2-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]propanal is CC(C)(C=O)C1CCN(C(F)C(F)F)CC1.
What is the InChIKey of 2-methyl-2-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]propanal?
The InChIKey is MRTJANAQZVFIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO/c1-11(2,7-16)8-3-5-15(6-4-8)10(14)9(12)13/h7-10H,3-6H2,1-2H3.
What are the key properties of 2-methyl-2-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]propanal?
2-methyl-2-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]propanal has a molecular weight of 237.26 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]propanal is sourced from PubChem (CID 175567717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).