2-(3-fluoro-2,2,3-tripropylhexoxy)benzaldehyde

C22H35FO2 — CID 141070933

IUPAC2-(3-fluoro-2,2,3-tripropylhexoxy)benzaldehyde
SMILESCCCC(F)(CCC)C(CCC)(CCC)COc1ccccc1C=O
InChIInChI=1S/C22H35FO2/c1-5-13-21(14-6-2,22(23,15-7-3)16-8-4)18-25-20-12-10-9-11-19(20)17-24/h9-12,17H,5-8,13-16,18H2,1-4H3
InChIKeyLLQXENDVSVWKRP-UHFFFAOYSA-N
MW350.52 g/mol
LogP6.77
Rot. Bonds13

About 2-(3-fluoro-2,2,3-tripropylhexoxy)benzaldehyde

2-(3-fluoro-2,2,3-tripropylhexoxy)benzaldehyde (PubChem CID 141070933) has the molecular formula C22H35FO2 and a molecular weight of 350.52 g/mol. Its IUPAC name is 2-(3-fluoro-2,2,3-tripropylhexoxy)benzaldehyde.

Molecular Properties

Compound Name2-(3-fluoro-2,2,3-tripropylhexoxy)benzaldehyde
PubChem CID141070933
Molecular FormulaC22H35FO2
Molecular Weight350.52 g/mol
Exact Mass350.26
IUPAC Name2-(3-fluoro-2,2,3-tripropylhexoxy)benzaldehyde
SMILESCCCC(F)(CCC)C(CCC)(CCC)COc1ccccc1C=O
InChIInChI=1S/C22H35FO2/c1-5-13-21(14-6-2,22(23,15-7-3)16-8-4)18-25-20-12-10-9-11-19(20)17-24/h9-12,17H,5-8,13-16,18H2,1-4H3
InChIKeyLLQXENDVSVWKRP-UHFFFAOYSA-N
XLogP6.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.52
LogP ≤ 56.77
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 2-(3-fluoro-2,2,3-tripropylhexoxy)benzaldehyde?
The IUPAC name of 2-(3-fluoro-2,2,3-tripropylhexoxy)benzaldehyde (CID 141070933) is 2-(3-fluoro-2,2,3-tripropylhexoxy)benzaldehyde.
What is the SMILES notation for 2-(3-fluoro-2,2,3-tripropylhexoxy)benzaldehyde?
The canonical SMILES for 2-(3-fluoro-2,2,3-tripropylhexoxy)benzaldehyde is CCCC(F)(CCC)C(CCC)(CCC)COc1ccccc1C=O.
What is the InChIKey of 2-(3-fluoro-2,2,3-tripropylhexoxy)benzaldehyde?
The InChIKey is LLQXENDVSVWKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FO2/c1-5-13-21(14-6-2,22(23,15-7-3)16-8-4)18-25-20-12-10-9-11-19(20)17-24/h9-12,17H,5-8,13-16,18H2,1-4H3.
What are the key properties of 2-(3-fluoro-2,2,3-tripropylhexoxy)benzaldehyde?
2-(3-fluoro-2,2,3-tripropylhexoxy)benzaldehyde has a molecular weight of 350.52 g/mol, XLogP of 6.77, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2,2,3-tripropylhexoxy)benzaldehyde is sourced from PubChem (CID 141070933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).