3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal

C13H17FO3 — CID 117353378

IUPAC3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal
SMILESCOc1cc(CF)cc(C(C)CC=O)c1OC
InChIInChI=1S/C13H17FO3/c1-9(4-5-15)11-6-10(8-14)7-12(16-2)13(11)17-3/h5-7,9H,4,8H2,1-3H3
InChIKeyQELQZDXTTVJKMO-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.87
Rot. Bonds6

About 3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal

3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal (PubChem CID 117353378) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is 3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal.

Molecular Properties

Compound Name3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal
PubChem CID117353378
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Name3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal
SMILESCOc1cc(CF)cc(C(C)CC=O)c1OC
InChIInChI=1S/C13H17FO3/c1-9(4-5-15)11-6-10(8-14)7-12(16-2)13(11)17-3/h5-7,9H,4,8H2,1-3H3
InChIKeyQELQZDXTTVJKMO-UHFFFAOYSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal
CID 117389143
3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117400418
3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117487905
3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal
CID 117318165
3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal
CID 117472934
3-(3,5-difluoro-2-methoxyphenyl)butanal
CID 117305267
3-[2,3-difluoro-5-(fluoromethyl)phenyl]butanal
CID 117307817
3-(3-bromo-4,5-dimethoxyphenyl)butanal
CID 117462993
3-(3-bromo-2-fluoro-5,6-dimethoxyphenyl)butanal
CID 117490424
3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal
CID 117398999
3-(3-bromo-5-ethyl-2-methoxyphenyl)butanal
CID 117458994
3-(2,4-dimethoxy-3-methylphenyl)butanal
CID 117318171

Frequently Asked Questions

What is the IUPAC name of 3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal?
The IUPAC name of 3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal (CID 117353378) is 3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal.
What is the SMILES notation for 3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal?
The canonical SMILES for 3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal is COc1cc(CF)cc(C(C)CC=O)c1OC.
What is the InChIKey of 3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal?
The InChIKey is QELQZDXTTVJKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-9(4-5-15)11-6-10(8-14)7-12(16-2)13(11)17-3/h5-7,9H,4,8H2,1-3H3.
What are the key properties of 3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal?
3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal has a molecular weight of 240.27 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal is sourced from PubChem (CID 117353378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).