3-(3,5-difluoro-2-methoxyphenyl)butanal

C11H12F2O2 — CID 117305267

IUPAC3-(3,5-difluoro-2-methoxyphenyl)butanal
SMILESCOc1c(F)cc(F)cc1C(C)CC=O
InChIInChI=1S/C11H12F2O2/c1-7(3-4-14)9-5-8(12)6-10(13)11(9)15-2/h4-7H,3H2,1-2H3
InChIKeySRTYKDSPISSFOP-UHFFFAOYSA-N
MW214.21 g/mol
LogP2.67
Rot. Bonds4

About 3-(3,5-difluoro-2-methoxyphenyl)butanal

3-(3,5-difluoro-2-methoxyphenyl)butanal (PubChem CID 117305267) has the molecular formula C11H12F2O2 and a molecular weight of 214.21 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-methoxyphenyl)butanal.

Molecular Properties

Compound Name3-(3,5-difluoro-2-methoxyphenyl)butanal
PubChem CID117305267
Molecular FormulaC11H12F2O2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Name3-(3,5-difluoro-2-methoxyphenyl)butanal
SMILESCOc1c(F)cc(F)cc1C(C)CC=O
InChIInChI=1S/C11H12F2O2/c1-7(3-4-14)9-5-8(12)6-10(13)11(9)15-2/h4-7H,3H2,1-2H3
InChIKeySRTYKDSPISSFOP-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 52.67
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

2-(3,5-difluoro-2-methoxyphenyl)propan-1-amine
CID 83880858
3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal
CID 117332008
3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal
CID 117472934
3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal
CID 117353374
1-(3,5-difluoro-2-methoxyphenyl)ethanol
CID 84661308
3-(5-bromo-2,3-difluoro-4-methoxyphenyl)butanal
CID 117472932
3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal
CID 117353378
3-(3-bromo-5-ethyl-2-methoxyphenyl)butanal
CID 117458994
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal
CID 117369112
3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal
CID 117389143
3-(3,6-difluoro-2-methoxyphenyl)butanal
CID 117305266
3-(4-fluoro-2-methoxy-5-methylphenyl)butanal
CID 117300280

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)butanal?
The IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)butanal (CID 117305267) is 3-(3,5-difluoro-2-methoxyphenyl)butanal.
What is the SMILES notation for 3-(3,5-difluoro-2-methoxyphenyl)butanal?
The canonical SMILES for 3-(3,5-difluoro-2-methoxyphenyl)butanal is COc1c(F)cc(F)cc1C(C)CC=O.
What is the InChIKey of 3-(3,5-difluoro-2-methoxyphenyl)butanal?
The InChIKey is SRTYKDSPISSFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2/c1-7(3-4-14)9-5-8(12)6-10(13)11(9)15-2/h4-7H,3H2,1-2H3.
What are the key properties of 3-(3,5-difluoro-2-methoxyphenyl)butanal?
3-(3,5-difluoro-2-methoxyphenyl)butanal has a molecular weight of 214.21 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-2-methoxyphenyl)butanal is sourced from PubChem (CID 117305267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).