2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-2-piperidin-1-ylacetaldehyde

C19H25F5N2O2 — CID 89315620

IUPAC2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-2-piperidin-1-ylacetaldehyde
SMILESO=CC(NCC(F)(F)c1cccc(OCCCC(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C19H25F5N2O2/c20-18(21,14-25-17(13-27)26-9-2-1-3-10-26)15-6-4-7-16(12-15)28-11-5-8-19(22,23)24/h4,6-7,12-13,17,25H,1-3,5,8-11,14H2
InChIKeyOSHDSJNKPAIZPM-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.10
Rot. Bonds10

About 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-2-piperidin-1-ylacetaldehyde

2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-2-piperidin-1-ylacetaldehyde (PubChem CID 89315620) has the molecular formula C19H25F5N2O2 and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-2-piperidin-1-ylacetaldehyde.

Molecular Properties

Compound Name2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-2-piperidin-1-ylacetaldehyde
PubChem CID89315620
Molecular FormulaC19H25F5N2O2
Molecular Weight408.41 g/mol
Exact Mass408.18
IUPAC Name2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-2-piperidin-1-ylacetaldehyde
SMILESO=CC(NCC(F)(F)c1cccc(OCCCC(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C19H25F5N2O2/c20-18(21,14-25-17(13-27)26-9-2-1-3-10-26)15-6-4-7-16(12-15)28-11-5-8-19(22,23)24/h4,6-7,12-13,17,25H,1-3,5,8-11,14H2
InChIKeyOSHDSJNKPAIZPM-UHFFFAOYSA-N
XLogP4.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-2-piperidin-1-ylacetaldehyde?
The IUPAC name of 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-2-piperidin-1-ylacetaldehyde (CID 89315620) is 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-2-piperidin-1-ylacetaldehyde.
What is the SMILES notation for 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-2-piperidin-1-ylacetaldehyde?
The canonical SMILES for 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-2-piperidin-1-ylacetaldehyde is O=CC(NCC(F)(F)c1cccc(OCCCC(F)(F)F)c1)N1CCCCC1.
What is the InChIKey of 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-2-piperidin-1-ylacetaldehyde?
The InChIKey is OSHDSJNKPAIZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F5N2O2/c20-18(21,14-25-17(13-27)26-9-2-1-3-10-26)15-6-4-7-16(12-15)28-11-5-8-19(22,23)24/h4,6-7,12-13,17,25H,1-3,5,8-11,14H2.
What are the key properties of 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-2-piperidin-1-ylacetaldehyde?
2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-2-piperidin-1-ylacetaldehyde has a molecular weight of 408.41 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-2-piperidin-1-ylacetaldehyde is sourced from PubChem (CID 89315620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).