3,5-difluoro-4-[3-(oxolan-2-yl)propoxy]benzaldehyde

C14H16F2O3 — CID 79891317

IUPAC3,5-difluoro-4-[3-(oxolan-2-yl)propoxy]benzaldehyde
SMILESO=Cc1cc(F)c(OCCCC2CCCO2)c(F)c1
InChIInChI=1S/C14H16F2O3/c15-12-7-10(9-17)8-13(16)14(12)19-6-2-4-11-3-1-5-18-11/h7-9,11H,1-6H2
InChIKeyGUKDDPHYNNXELR-UHFFFAOYSA-N
MW270.27 g/mol
LogP3.12
Rot. Bonds6

About 3,5-difluoro-4-[3-(oxolan-2-yl)propoxy]benzaldehyde

3,5-difluoro-4-[3-(oxolan-2-yl)propoxy]benzaldehyde (PubChem CID 79891317) has the molecular formula C14H16F2O3 and a molecular weight of 270.27 g/mol. Its IUPAC name is 3,5-difluoro-4-[3-(oxolan-2-yl)propoxy]benzaldehyde.

Molecular Properties

Compound Name3,5-difluoro-4-[3-(oxolan-2-yl)propoxy]benzaldehyde
PubChem CID79891317
Molecular FormulaC14H16F2O3
Molecular Weight270.27 g/mol
Exact Mass270.11
IUPAC Name3,5-difluoro-4-[3-(oxolan-2-yl)propoxy]benzaldehyde
SMILESO=Cc1cc(F)c(OCCCC2CCCO2)c(F)c1
InChIInChI=1S/C14H16F2O3/c15-12-7-10(9-17)8-13(16)14(12)19-6-2-4-11-3-1-5-18-11/h7-9,11H,1-6H2
InChIKeyGUKDDPHYNNXELR-UHFFFAOYSA-N
XLogP3.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzaldehyde
CID 65160798
3-fluoro-4-(oxolan-2-ylmethoxy)benzaldehyde
CID 43826140
3,5-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonamide
CID 65163200
3-ethoxy-2-[3-(oxolan-2-yl)propoxy]benzaldehyde
CID 65161228
N-[[3,5-difluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 79882719
2-[3-fluoro-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine
CID 112615284
5-bromo-4-fluoro-2-[3-(oxolan-2-yl)propoxy]aniline
CID 103482872
2-[3-(2-bromo-4-fluorophenoxy)propyl]oxolane
CID 65161375
[5-fluoro-2-[3-(oxolan-2-yl)propoxy]phenyl]methanamine
CID 107694623
1-[3-(oxolan-2-yl)propyl]pyrrole-3-carbaldehyde
CID 66408577
2-(2,6-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine
CID 81269052
3-fluoro-2-[2-(oxolan-2-yl)ethoxy]aniline
CID 104831301

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[3-(oxolan-2-yl)propoxy]benzaldehyde?
The IUPAC name of 3,5-difluoro-4-[3-(oxolan-2-yl)propoxy]benzaldehyde (CID 79891317) is 3,5-difluoro-4-[3-(oxolan-2-yl)propoxy]benzaldehyde.
What is the SMILES notation for 3,5-difluoro-4-[3-(oxolan-2-yl)propoxy]benzaldehyde?
The canonical SMILES for 3,5-difluoro-4-[3-(oxolan-2-yl)propoxy]benzaldehyde is O=Cc1cc(F)c(OCCCC2CCCO2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[3-(oxolan-2-yl)propoxy]benzaldehyde?
The InChIKey is GUKDDPHYNNXELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O3/c15-12-7-10(9-17)8-13(16)14(12)19-6-2-4-11-3-1-5-18-11/h7-9,11H,1-6H2.
What are the key properties of 3,5-difluoro-4-[3-(oxolan-2-yl)propoxy]benzaldehyde?
3,5-difluoro-4-[3-(oxolan-2-yl)propoxy]benzaldehyde has a molecular weight of 270.27 g/mol, XLogP of 3.12, 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-[3-(oxolan-2-yl)propoxy]benzaldehyde is sourced from PubChem (CID 79891317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).