3-[2,4-difluoro-3-(methoxymethyl)phenyl]propanal

C11H12F2O2 — CID 117305242

IUPAC3-[2,4-difluoro-3-(methoxymethyl)phenyl]propanal
SMILESCOCc1c(F)ccc(CCC=O)c1F
InChIInChI=1S/C11H12F2O2/c1-15-7-9-10(12)5-4-8(11(9)13)3-2-6-14/h4-6H,2-3,7H2,1H3
InChIKeyXRQNTGBGPXYUOK-UHFFFAOYSA-N
MW214.21 g/mol
LogP2.24
Rot. Bonds5

About 3-[2,4-difluoro-3-(methoxymethyl)phenyl]propanal

3-[2,4-difluoro-3-(methoxymethyl)phenyl]propanal (PubChem CID 117305242) has the molecular formula C11H12F2O2 and a molecular weight of 214.21 g/mol. Its IUPAC name is 3-[2,4-difluoro-3-(methoxymethyl)phenyl]propanal.

Molecular Properties

Compound Name3-[2,4-difluoro-3-(methoxymethyl)phenyl]propanal
PubChem CID117305242
Molecular FormulaC11H12F2O2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Name3-[2,4-difluoro-3-(methoxymethyl)phenyl]propanal
SMILESCOCc1c(F)ccc(CCC=O)c1F
InChIInChI=1S/C11H12F2O2/c1-15-7-9-10(12)5-4-8(11(9)13)3-2-6-14/h4-6H,2-3,7H2,1H3
InChIKeyXRQNTGBGPXYUOK-UHFFFAOYSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 52.24
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-(2,3,4-trifluorophenyl)propanal
CID 22669156
3-(4-fluoro-2,3-dimethylphenyl)propanal
CID 88680004
3-(3-fluoro-2-hydroxy-4-methoxyphenyl)propanal
CID 117287722
2-[2,6-difluoro-3-(methoxymethyl)phenyl]acetonitrile
CID 117286623
1-fluoro-2,3-bis(methoxymethyl)-4-methylbenzene
CID 176835455
3-(4-bromo-3,5-difluoro-2-methoxyphenyl)propanal
CID 117447255
3-(3-chloro-2,6-difluorophenyl)propanal
CID 53434308
3-(2-fluoro-5-hydroxyphenyl)propanal
CID 117276583
1-[2,4-difluoro-3-(methoxymethyl)phenyl]ethanol
CID 117290657
3-(2,4,5-trifluoro-3-methoxyphenyl)propanal
CID 117117805
O-[2-[4-fluoro-2-methoxy-3-(methoxymethyl)phenyl]ethyl]hydroxylamine
CID 117330362
(2,3,6-trifluorophenyl)methyl formate
CID 91719112

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-difluoro-3-(methoxymethyl)phenyl]propanal?
The IUPAC name of 3-[2,4-difluoro-3-(methoxymethyl)phenyl]propanal (CID 117305242) is 3-[2,4-difluoro-3-(methoxymethyl)phenyl]propanal.
What is the SMILES notation for 3-[2,4-difluoro-3-(methoxymethyl)phenyl]propanal?
The canonical SMILES for 3-[2,4-difluoro-3-(methoxymethyl)phenyl]propanal is COCc1c(F)ccc(CCC=O)c1F.
What is the InChIKey of 3-[2,4-difluoro-3-(methoxymethyl)phenyl]propanal?
The InChIKey is XRQNTGBGPXYUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2/c1-15-7-9-10(12)5-4-8(11(9)13)3-2-6-14/h4-6H,2-3,7H2,1H3.
What are the key properties of 3-[2,4-difluoro-3-(methoxymethyl)phenyl]propanal?
3-[2,4-difluoro-3-(methoxymethyl)phenyl]propanal has a molecular weight of 214.21 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-difluoro-3-(methoxymethyl)phenyl]propanal is sourced from PubChem (CID 117305242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).