3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal

C14H19FO3 — CID 117389143

IUPAC3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal
SMILESCOc1cc(C(C)F)cc(C(C)CC=O)c1OC
InChIInChI=1S/C14H19FO3/c1-9(5-6-16)12-7-11(10(2)15)8-13(17-3)14(12)18-4/h6-10H,5H2,1-4H3
InChIKeyUBNYOVZTJUOSMW-UHFFFAOYSA-N
MW254.30 g/mol
LogP3.43
Rot. Bonds6

About 3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal

3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal (PubChem CID 117389143) has the molecular formula C14H19FO3 and a molecular weight of 254.30 g/mol. Its IUPAC name is 3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal.

Molecular Properties

Compound Name3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal
PubChem CID117389143
Molecular FormulaC14H19FO3
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Name3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal
SMILESCOc1cc(C(C)F)cc(C(C)CC=O)c1OC
InChIInChI=1S/C14H19FO3/c1-9(5-6-16)12-7-11(10(2)15)8-13(17-3)14(12)18-4/h6-10H,5H2,1-4H3
InChIKeyUBNYOVZTJUOSMW-UHFFFAOYSA-N
XLogP3.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 53.43
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-(fluoromethyl)-2,3-dimethoxyphenyl]butanal
CID 117353378
3-[4-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328539
3-(3-bromo-4,5-dimethoxyphenyl)butanal
CID 117462993
3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117400418
3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117487905
3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal
CID 117398999
3-(3,5-difluoro-2-methoxyphenyl)butanal
CID 117305267
3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal
CID 117472934
3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanal
CID 117349239
3-(2,4-dimethoxy-3-methylphenyl)butanal
CID 117318171
3-[3-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328540
3-(3-tert-butyl-2-methoxy-5-methylphenyl)butanal
CID 117374437

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal?
The IUPAC name of 3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal (CID 117389143) is 3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal.
What is the SMILES notation for 3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal?
The canonical SMILES for 3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal is COc1cc(C(C)F)cc(C(C)CC=O)c1OC.
What is the InChIKey of 3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal?
The InChIKey is UBNYOVZTJUOSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO3/c1-9(5-6-16)12-7-11(10(2)15)8-13(17-3)14(12)18-4/h6-10H,5H2,1-4H3.
What are the key properties of 3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal?
3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal has a molecular weight of 254.30 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal is sourced from PubChem (CID 117389143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).