4-(3,3-dimethylbutoxy)-3,5-difluorobenzaldehyde

C13H16F2O2 — CID 79892136

IUPAC4-(3,3-dimethylbutoxy)-3,5-difluorobenzaldehyde
SMILESCC(C)(C)CCOc1c(F)cc(C=O)cc1F
InChIInChI=1S/C13H16F2O2/c1-13(2,3)4-5-17-12-10(14)6-9(8-16)7-11(12)15/h6-8H,4-5H2,1-3H3
InChIKeyRWABTZFENXQVQU-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.59
Rot. Bonds4

About 4-(3,3-dimethylbutoxy)-3,5-difluorobenzaldehyde

4-(3,3-dimethylbutoxy)-3,5-difluorobenzaldehyde (PubChem CID 79892136) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is 4-(3,3-dimethylbutoxy)-3,5-difluorobenzaldehyde.

Molecular Properties

Compound Name4-(3,3-dimethylbutoxy)-3,5-difluorobenzaldehyde
PubChem CID79892136
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Name4-(3,3-dimethylbutoxy)-3,5-difluorobenzaldehyde
SMILESCC(C)(C)CCOc1c(F)cc(C=O)cc1F
InChIInChI=1S/C13H16F2O2/c1-13(2,3)4-5-17-12-10(14)6-9(8-16)7-11(12)15/h6-8H,4-5H2,1-3H3
InChIKeyRWABTZFENXQVQU-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3,3-dimethylbutoxy)-3,5-difluorobenzaldehyde?
The IUPAC name of 4-(3,3-dimethylbutoxy)-3,5-difluorobenzaldehyde (CID 79892136) is 4-(3,3-dimethylbutoxy)-3,5-difluorobenzaldehyde.
What is the SMILES notation for 4-(3,3-dimethylbutoxy)-3,5-difluorobenzaldehyde?
The canonical SMILES for 4-(3,3-dimethylbutoxy)-3,5-difluorobenzaldehyde is CC(C)(C)CCOc1c(F)cc(C=O)cc1F.
What is the InChIKey of 4-(3,3-dimethylbutoxy)-3,5-difluorobenzaldehyde?
The InChIKey is RWABTZFENXQVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-13(2,3)4-5-17-12-10(14)6-9(8-16)7-11(12)15/h6-8H,4-5H2,1-3H3.
What are the key properties of 4-(3,3-dimethylbutoxy)-3,5-difluorobenzaldehyde?
4-(3,3-dimethylbutoxy)-3,5-difluorobenzaldehyde has a molecular weight of 242.26 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutoxy)-3,5-difluorobenzaldehyde is sourced from PubChem (CID 79892136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).