3-chloro-5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxybenzaldehyde

C17H20ClF2NO2 — CID 118897632

IUPAC3-chloro-5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxybenzaldehyde
SMILESCCOc1c(C=O)cc(C2CC2)c(N2CCC(F)(F)CC2)c1Cl
InChIInChI=1S/C17H20ClF2NO2/c1-2-23-16-12(10-22)9-13(11-3-4-11)15(14(16)18)21-7-5-17(19,20)6-8-21/h9-11H,2-8H2,1H3
InChIKeyNXPXLWGJBJDCIT-UHFFFAOYSA-N
MW343.80 g/mol
LogP4.66
Rot. Bonds5

About 3-chloro-5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxybenzaldehyde

3-chloro-5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxybenzaldehyde (PubChem CID 118897632) has the molecular formula C17H20ClF2NO2 and a molecular weight of 343.80 g/mol. Its IUPAC name is 3-chloro-5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxybenzaldehyde.

Molecular Properties

Compound Name3-chloro-5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxybenzaldehyde
PubChem CID118897632
Molecular FormulaC17H20ClF2NO2
Molecular Weight343.80 g/mol
Exact Mass343.12
IUPAC Name3-chloro-5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxybenzaldehyde
SMILESCCOc1c(C=O)cc(C2CC2)c(N2CCC(F)(F)CC2)c1Cl
InChIInChI=1S/C17H20ClF2NO2/c1-2-23-16-12(10-22)9-13(11-3-4-11)15(14(16)18)21-7-5-17(19,20)6-8-21/h9-11H,2-8H2,1H3
InChIKeyNXPXLWGJBJDCIT-UHFFFAOYSA-N
XLogP4.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.80
LogP ≤ 54.66
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 3-chloro-5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxybenzaldehyde?
The IUPAC name of 3-chloro-5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxybenzaldehyde (CID 118897632) is 3-chloro-5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxybenzaldehyde.
What is the SMILES notation for 3-chloro-5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxybenzaldehyde?
The canonical SMILES for 3-chloro-5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxybenzaldehyde is CCOc1c(C=O)cc(C2CC2)c(N2CCC(F)(F)CC2)c1Cl.
What is the InChIKey of 3-chloro-5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxybenzaldehyde?
The InChIKey is NXPXLWGJBJDCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF2NO2/c1-2-23-16-12(10-22)9-13(11-3-4-11)15(14(16)18)21-7-5-17(19,20)6-8-21/h9-11H,2-8H2,1H3.
What are the key properties of 3-chloro-5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxybenzaldehyde?
3-chloro-5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxybenzaldehyde has a molecular weight of 343.80 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxybenzaldehyde is sourced from PubChem (CID 118897632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).