3-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzaldehyde

C13H17FO4 — CID 103179950

IUPAC3-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
SMILESCOCCCOCCOc1c(F)cccc1C=O
InChIInChI=1S/C13H17FO4/c1-16-6-3-7-17-8-9-18-13-11(10-15)4-2-5-12(13)14/h2,4-5,10H,3,6-9H2,1H3
InChIKeyPWTXVPKBFIOMNT-UHFFFAOYSA-N
MW256.27 g/mol
LogP2.07
Rot. Bonds9

About 3-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzaldehyde

3-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzaldehyde (PubChem CID 103179950) has the molecular formula C13H17FO4 and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
PubChem CID103179950
Molecular FormulaC13H17FO4
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name3-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
SMILESCOCCCOCCOc1c(F)cccc1C=O
InChIInChI=1S/C13H17FO4/c1-16-6-3-7-17-8-9-18-13-11(10-15)4-2-5-12(13)14/h2,4-5,10H,3,6-9H2,1H3
InChIKeyPWTXVPKBFIOMNT-UHFFFAOYSA-N
XLogP2.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluoro-2-[2-(3-methoxypropoxy)ethoxy]phenyl]methanol
CID 103180585
3,5-difluoro-4-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
CID 103178174
3-bromo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzaldehyde
CID 104563415
3-fluoro-2-pent-3-ynoxybenzaldehyde
CID 104807935
(E)-3-[3-fluoro-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 112614242
3-fluoro-2-(1-methoxypropan-2-yloxy)benzaldehyde
CID 112611562
3-fluoro-2-prop-2-enoxybenzaldehyde
CID 112611625
2-(2-methoxyethoxy)-3-propoxybenzaldehyde
CID 86623125
3-formyl-2-(2-methoxyethoxy)benzonitrile
CID 177016506
2-[2-(2-methoxyethoxy)ethoxy]-3,4,5-trimethylbenzaldehyde
CID 155578596
3-ethoxy-2-(3-ethoxypropoxy)benzaldehyde
CID 65175736
3-chloro-2-(3-ethoxypropoxy)benzaldehyde
CID 112611490

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzaldehyde?
The IUPAC name of 3-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzaldehyde (CID 103179950) is 3-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzaldehyde.
What is the SMILES notation for 3-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzaldehyde?
The canonical SMILES for 3-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzaldehyde is COCCCOCCOc1c(F)cccc1C=O.
What is the InChIKey of 3-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzaldehyde?
The InChIKey is PWTXVPKBFIOMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4/c1-16-6-3-7-17-8-9-18-13-11(10-15)4-2-5-12(13)14/h2,4-5,10H,3,6-9H2,1H3.
What are the key properties of 3-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzaldehyde?
3-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzaldehyde has a molecular weight of 256.27 g/mol, XLogP of 2.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzaldehyde is sourced from PubChem (CID 103179950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).