3,5-difluoro-4-[methyl(2-propan-2-yloxyethyl)amino]benzaldehyde

C13H17F2NO2 — CID 81055899

IUPAC3,5-difluoro-4-[methyl(2-propan-2-yloxyethyl)amino]benzaldehyde
SMILESCC(C)OCCN(C)c1c(F)cc(C=O)cc1F
InChIInChI=1S/C13H17F2NO2/c1-9(2)18-5-4-16(3)13-11(14)6-10(8-17)7-12(13)15/h6-9H,4-5H2,1-3H3
InChIKeyAILLXKKONOBZPX-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.64
Rot. Bonds6

About 3,5-difluoro-4-[methyl(2-propan-2-yloxyethyl)amino]benzaldehyde

3,5-difluoro-4-[methyl(2-propan-2-yloxyethyl)amino]benzaldehyde (PubChem CID 81055899) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 3,5-difluoro-4-[methyl(2-propan-2-yloxyethyl)amino]benzaldehyde.

Molecular Properties

Compound Name3,5-difluoro-4-[methyl(2-propan-2-yloxyethyl)amino]benzaldehyde
PubChem CID81055899
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name3,5-difluoro-4-[methyl(2-propan-2-yloxyethyl)amino]benzaldehyde
SMILESCC(C)OCCN(C)c1c(F)cc(C=O)cc1F
InChIInChI=1S/C13H17F2NO2/c1-9(2)18-5-4-16(3)13-11(14)6-10(8-17)7-12(13)15/h6-9H,4-5H2,1-3H3
InChIKeyAILLXKKONOBZPX-UHFFFAOYSA-N
XLogP2.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.64
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 3,5-difluoro-4-[methyl(2-propan-2-yloxyethyl)amino]benzaldehyde?
The IUPAC name of 3,5-difluoro-4-[methyl(2-propan-2-yloxyethyl)amino]benzaldehyde (CID 81055899) is 3,5-difluoro-4-[methyl(2-propan-2-yloxyethyl)amino]benzaldehyde.
What is the SMILES notation for 3,5-difluoro-4-[methyl(2-propan-2-yloxyethyl)amino]benzaldehyde?
The canonical SMILES for 3,5-difluoro-4-[methyl(2-propan-2-yloxyethyl)amino]benzaldehyde is CC(C)OCCN(C)c1c(F)cc(C=O)cc1F.
What is the InChIKey of 3,5-difluoro-4-[methyl(2-propan-2-yloxyethyl)amino]benzaldehyde?
The InChIKey is AILLXKKONOBZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-9(2)18-5-4-16(3)13-11(14)6-10(8-17)7-12(13)15/h6-9H,4-5H2,1-3H3.
What are the key properties of 3,5-difluoro-4-[methyl(2-propan-2-yloxyethyl)amino]benzaldehyde?
3,5-difluoro-4-[methyl(2-propan-2-yloxyethyl)amino]benzaldehyde has a molecular weight of 257.28 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[methyl(2-propan-2-yloxyethyl)amino]benzaldehyde is sourced from PubChem (CID 81055899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).