3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanal

C12H14F2O2 — CID 117328595

IUPAC3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanal
SMILESCOc1c(F)cc(C(C)F)cc1CCC=O
InChIInChI=1S/C12H14F2O2/c1-8(13)10-6-9(4-3-5-15)12(16-2)11(14)7-10/h5-8H,3-4H2,1-2H3
InChIKeyVEYFEWAREXZWGF-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.00
Rot. Bonds5

About 3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanal

3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanal (PubChem CID 117328595) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanal.

Molecular Properties

Compound Name3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanal
PubChem CID117328595
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanal
SMILESCOc1c(F)cc(C(C)F)cc1CCC=O
InChIInChI=1S/C12H14F2O2/c1-8(13)10-6-9(4-3-5-15)12(16-2)11(14)7-10/h5-8H,3-4H2,1-2H3
InChIKeyVEYFEWAREXZWGF-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanoic acid
CID 117362075
4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butan-1-amine
CID 117359967
3-(2,4,5-trifluoro-3-methoxyphenyl)propanal
CID 117117805
3-(4-bromo-3,5-difluoro-2-methoxyphenyl)propanal
CID 117447255
3-(5-fluoro-2-methoxy-3-methylphenyl)propanal
CID 117286131
1-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]ethanamine
CID 84680949
1-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]ethanol
CID 84681646
3-(2,5-difluoro-4-methoxyphenyl)propanal
CID 73014070
2-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]-2-methylpropan-1-ol
CID 117362497
3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal
CID 117406402
3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal
CID 117389143
3-(3-bromo-2,5-dimethoxyphenyl)propanal
CID 117434967

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanal?
The IUPAC name of 3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanal (CID 117328595) is 3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanal.
What is the SMILES notation for 3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanal?
The canonical SMILES for 3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanal is COc1c(F)cc(C(C)F)cc1CCC=O.
What is the InChIKey of 3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanal?
The InChIKey is VEYFEWAREXZWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-8(13)10-6-9(4-3-5-15)12(16-2)11(14)7-10/h5-8H,3-4H2,1-2H3.
What are the key properties of 3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanal?
3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanal has a molecular weight of 228.24 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanal is sourced from PubChem (CID 117328595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).