3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal

C13H16F2O3 — CID 117398999

IUPAC3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal
SMILESCOc1cc(OC)c(C(C)CC=O)cc1C(F)F
InChIInChI=1S/C13H16F2O3/c1-8(4-5-16)9-6-10(13(14)15)12(18-3)7-11(9)17-2/h5-8,13H,4H2,1-3H3
InChIKeyQILOWOJSCZXQQA-UHFFFAOYSA-N
MW258.26 g/mol
LogP3.33
Rot. Bonds6

About 3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal

3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal (PubChem CID 117398999) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal
PubChem CID117398999
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal
SMILESCOc1cc(OC)c(C(C)CC=O)cc1C(F)F
InChIInChI=1S/C13H16F2O3/c1-8(4-5-16)9-6-10(13(14)15)12(18-3)7-11(9)17-2/h5-8,13H,4H2,1-3H3
InChIKeyQILOWOJSCZXQQA-UHFFFAOYSA-N
XLogP3.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 53.33
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-[4-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328539
3-(4-fluoro-2-methoxy-5-methylphenyl)butanal
CID 117300280
3-(2,4-dimethoxyphenyl)butanal
CID 83834095
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117344835
3-(6-methoxy-1,3-benzodioxol-5-yl)butanal
CID 117317709
3-(5-chloro-2-methoxyphenyl)butanal
CID 83835315
3-[3-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328540
3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)butanal
CID 117384480
3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal
CID 117389143
3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]butanal
CID 117442086
3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal
CID 117302867

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal?
The IUPAC name of 3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal (CID 117398999) is 3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal.
What is the SMILES notation for 3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal?
The canonical SMILES for 3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal is COc1cc(OC)c(C(C)CC=O)cc1C(F)F.
What is the InChIKey of 3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal?
The InChIKey is QILOWOJSCZXQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-8(4-5-16)9-6-10(13(14)15)12(18-3)7-11(9)17-2/h5-8,13H,4H2,1-3H3.
What are the key properties of 3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal?
3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal has a molecular weight of 258.26 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal is sourced from PubChem (CID 117398999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).