3-(3,6-difluoro-2-methoxyphenyl)butanal

C11H12F2O2 — CID 117305266

IUPAC3-(3,6-difluoro-2-methoxyphenyl)butanal
SMILESCOc1c(F)ccc(F)c1C(C)CC=O
InChIInChI=1S/C11H12F2O2/c1-7(5-6-14)10-8(12)3-4-9(13)11(10)15-2/h3-4,6-7H,5H2,1-2H3
InChIKeyLCRXQOCXGZAVSY-UHFFFAOYSA-N
MW214.21 g/mol
LogP2.67
Rot. Bonds4

About 3-(3,6-difluoro-2-methoxyphenyl)butanal

3-(3,6-difluoro-2-methoxyphenyl)butanal (PubChem CID 117305266) has the molecular formula C11H12F2O2 and a molecular weight of 214.21 g/mol. Its IUPAC name is 3-(3,6-difluoro-2-methoxyphenyl)butanal.

Molecular Properties

Compound Name3-(3,6-difluoro-2-methoxyphenyl)butanal
PubChem CID117305266
Molecular FormulaC11H12F2O2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Name3-(3,6-difluoro-2-methoxyphenyl)butanal
SMILESCOc1c(F)ccc(F)c1C(C)CC=O
InChIInChI=1S/C11H12F2O2/c1-7(5-6-14)10-8(12)3-4-9(13)11(10)15-2/h3-4,6-7H,5H2,1-2H3
InChIKeyLCRXQOCXGZAVSY-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

3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal
CID 117332008
2-(3,6-difluoro-2-methoxyphenyl)propan-1-amine
CID 117290019
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)butanal
CID 117466883
1-(3,6-difluoro-2-methoxyphenyl)ethanol
CID 84661307
3-(6-hydroxy-2,3-dimethoxyphenyl)butanal
CID 117321701
3-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)butanal
CID 117490422
3-(2-chloro-6-fluoro-3-methylphenyl)butanal
CID 117305966
3-(2-bromo-3-chloro-6-fluorophenyl)butanal
CID 117448550
3-(3,5-difluoro-2-methoxyphenyl)butanal
CID 117305267
3-(3-chloro-6-fluoro-2-hydroxyphenyl)butanal
CID 117308639
3-(3-fluoro-2,6-dimethoxyphenyl)butan-1-amine
CID 117327116
3-(3-bromo-2-fluoro-5,6-dimethoxyphenyl)butanal
CID 117490424

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-difluoro-2-methoxyphenyl)butanal?
The IUPAC name of 3-(3,6-difluoro-2-methoxyphenyl)butanal (CID 117305266) is 3-(3,6-difluoro-2-methoxyphenyl)butanal.
What is the SMILES notation for 3-(3,6-difluoro-2-methoxyphenyl)butanal?
The canonical SMILES for 3-(3,6-difluoro-2-methoxyphenyl)butanal is COc1c(F)ccc(F)c1C(C)CC=O.
What is the InChIKey of 3-(3,6-difluoro-2-methoxyphenyl)butanal?
The InChIKey is LCRXQOCXGZAVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2/c1-7(5-6-14)10-8(12)3-4-9(13)11(10)15-2/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 3-(3,6-difluoro-2-methoxyphenyl)butanal?
3-(3,6-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-(3,6-difluoro-2-methoxyphenyl)butanal is sourced from PubChem (CID 117305266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).