4-[4-[(dimethylamino)methyl]piperidin-1-yl]-3,5-difluorobenzaldehyde

C15H20F2N2O — CID 63051563

IUPAC4-[4-[(dimethylamino)methyl]piperidin-1-yl]-3,5-difluorobenzaldehyde
SMILESCN(C)CC1CCN(c2c(F)cc(C=O)cc2F)CC1
InChIInChI=1S/C15H20F2N2O/c1-18(2)9-11-3-5-19(6-4-11)15-13(16)7-12(10-20)8-14(15)17/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyJJTYXIVJJGYVHS-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.56
Rot. Bonds4

About 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-3,5-difluorobenzaldehyde

4-[4-[(dimethylamino)methyl]piperidin-1-yl]-3,5-difluorobenzaldehyde (PubChem CID 63051563) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-3,5-difluorobenzaldehyde.

Molecular Properties

Compound Name4-[4-[(dimethylamino)methyl]piperidin-1-yl]-3,5-difluorobenzaldehyde
PubChem CID63051563
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name4-[4-[(dimethylamino)methyl]piperidin-1-yl]-3,5-difluorobenzaldehyde
SMILESCN(C)CC1CCN(c2c(F)cc(C=O)cc2F)CC1
InChIInChI=1S/C15H20F2N2O/c1-18(2)9-11-3-5-19(6-4-11)15-13(16)7-12(10-20)8-14(15)17/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyJJTYXIVJJGYVHS-UHFFFAOYSA-N
XLogP2.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-3,5-difluorobenzaldehyde?
The IUPAC name of 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-3,5-difluorobenzaldehyde (CID 63051563) is 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-3,5-difluorobenzaldehyde.
What is the SMILES notation for 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-3,5-difluorobenzaldehyde?
The canonical SMILES for 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-3,5-difluorobenzaldehyde is CN(C)CC1CCN(c2c(F)cc(C=O)cc2F)CC1.
What is the InChIKey of 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-3,5-difluorobenzaldehyde?
The InChIKey is JJTYXIVJJGYVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O/c1-18(2)9-11-3-5-19(6-4-11)15-13(16)7-12(10-20)8-14(15)17/h7-8,10-11H,3-6,9H2,1-2H3.
What are the key properties of 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-3,5-difluorobenzaldehyde?
4-[4-[(dimethylamino)methyl]piperidin-1-yl]-3,5-difluorobenzaldehyde has a molecular weight of 282.33 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-3,5-difluorobenzaldehyde is sourced from PubChem (CID 63051563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).