3-[2,3-difluoro-5-(methoxymethyl)phenyl]butanal

C12H14F2O2 — CID 117328530

IUPAC3-[2,3-difluoro-5-(methoxymethyl)phenyl]butanal
SMILESCOCc1cc(F)c(F)c(C(C)CC=O)c1
InChIInChI=1S/C12H14F2O2/c1-8(3-4-15)10-5-9(7-16-2)6-11(13)12(10)14/h4-6,8H,3,7H2,1-2H3
InChIKeyBLTHMCRZYFNBMF-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.80
Rot. Bonds5

About 3-[2,3-difluoro-5-(methoxymethyl)phenyl]butanal

3-[2,3-difluoro-5-(methoxymethyl)phenyl]butanal (PubChem CID 117328530) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 3-[2,3-difluoro-5-(methoxymethyl)phenyl]butanal.

Molecular Properties

Compound Name3-[2,3-difluoro-5-(methoxymethyl)phenyl]butanal
PubChem CID117328530
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name3-[2,3-difluoro-5-(methoxymethyl)phenyl]butanal
SMILESCOCc1cc(F)c(F)c(C(C)CC=O)c1
InChIInChI=1S/C12H14F2O2/c1-8(3-4-15)10-5-9(7-16-2)6-11(13)12(10)14/h4-6,8H,3,7H2,1-2H3
InChIKeyBLTHMCRZYFNBMF-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2,3-difluoro-5-(methoxymethyl)phenyl]butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]butanal
CID 117466879
3-[2,3-difluoro-5-(fluoromethyl)phenyl]butanal
CID 117307817
3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal
CID 117353374
3-(5-bromo-2,3-difluoro-4-methoxyphenyl)butanal
CID 117472932
3-(3,5-difluoro-2-methoxyphenyl)butanal
CID 117305267
3-(2,4-difluoro-5-propan-2-ylphenyl)butanal
CID 117325497
3-(4-fluoro-2-methoxy-5-methylphenyl)butanal
CID 117300280
3-(5-chloro-2-fluorophenyl)butanal
CID 117289601
3-(3,4-difluoro-5-methylphenyl)butanal
CID 117287779
3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal
CID 117302867
2-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]propan-1-amine
CID 117441898
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal
CID 117369112

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-difluoro-5-(methoxymethyl)phenyl]butanal?
The IUPAC name of 3-[2,3-difluoro-5-(methoxymethyl)phenyl]butanal (CID 117328530) is 3-[2,3-difluoro-5-(methoxymethyl)phenyl]butanal.
What is the SMILES notation for 3-[2,3-difluoro-5-(methoxymethyl)phenyl]butanal?
The canonical SMILES for 3-[2,3-difluoro-5-(methoxymethyl)phenyl]butanal is COCc1cc(F)c(F)c(C(C)CC=O)c1.
What is the InChIKey of 3-[2,3-difluoro-5-(methoxymethyl)phenyl]butanal?
The InChIKey is BLTHMCRZYFNBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-8(3-4-15)10-5-9(7-16-2)6-11(13)12(10)14/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 3-[2,3-difluoro-5-(methoxymethyl)phenyl]butanal?
3-[2,3-difluoro-5-(methoxymethyl)phenyl]butanal has a molecular weight of 228.24 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-difluoro-5-(methoxymethyl)phenyl]butanal is sourced from PubChem (CID 117328530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).