2-[5-(difluoromethyl)-2-ethoxyphenyl]propanal

C12H14F2O2 — CID 134639427

IUPAC2-[5-(difluoromethyl)-2-ethoxyphenyl]propanal
SMILESCCOc1ccc(C(F)F)cc1C(C)C=O
InChIInChI=1S/C12H14F2O2/c1-3-16-11-5-4-9(12(13)14)6-10(11)8(2)7-15/h4-8,12H,3H2,1-2H3
InChIKeyLPUTUIGHQOFMLP-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.33
Rot. Bonds5

About 2-[5-(difluoromethyl)-2-ethoxyphenyl]propanal

2-[5-(difluoromethyl)-2-ethoxyphenyl]propanal (PubChem CID 134639427) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 2-[5-(difluoromethyl)-2-ethoxyphenyl]propanal.

Molecular Properties

Compound Name2-[5-(difluoromethyl)-2-ethoxyphenyl]propanal
PubChem CID134639427
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name2-[5-(difluoromethyl)-2-ethoxyphenyl]propanal
SMILESCCOc1ccc(C(F)F)cc1C(C)C=O
InChIInChI=1S/C12H14F2O2/c1-3-16-11-5-4-9(12(13)14)6-10(11)8(2)7-15/h4-8,12H,3H2,1-2H3
InChIKeyLPUTUIGHQOFMLP-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
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-(4-ethoxy-3-methoxyphenyl)propanal
CID 134639564
5-(difluoromethyl)-2-ethoxyaniline
CID 130524156
3-ethoxy-4-(1-oxopropan-2-yl)benzaldehyde
CID 134640111
2-[3-(difluoromethyl)-2-ethoxyphenyl]propanal
CID 134639454
3-[4-(difluoromethyl)phenyl]-4-ethoxybenzaldehyde
CID 172651369
2-[2-(difluoromethoxy)-6-ethoxyphenyl]propanal
CID 134639459
5-(difluoromethyl)-3-ethoxyphthalaldehyde
CID 171028088
1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one
CID 134616696
2-(2,5-dimethoxyphenyl)propanal
CID 596766
4-(difluoromethyl)-2-ethyl-1-methoxybenzene
CID 176934725
2-ethoxy-6-(1-oxopropan-2-yl)benzonitrile
CID 134639504
2-[2-(chloromethyl)-5-ethoxyphenyl]propanal
CID 134640210

Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethyl)-2-ethoxyphenyl]propanal?
The IUPAC name of 2-[5-(difluoromethyl)-2-ethoxyphenyl]propanal (CID 134639427) is 2-[5-(difluoromethyl)-2-ethoxyphenyl]propanal.
What is the SMILES notation for 2-[5-(difluoromethyl)-2-ethoxyphenyl]propanal?
The canonical SMILES for 2-[5-(difluoromethyl)-2-ethoxyphenyl]propanal is CCOc1ccc(C(F)F)cc1C(C)C=O.
What is the InChIKey of 2-[5-(difluoromethyl)-2-ethoxyphenyl]propanal?
The InChIKey is LPUTUIGHQOFMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-3-16-11-5-4-9(12(13)14)6-10(11)8(2)7-15/h4-8,12H,3H2,1-2H3.
What are the key properties of 2-[5-(difluoromethyl)-2-ethoxyphenyl]propanal?
2-[5-(difluoromethyl)-2-ethoxyphenyl]propanal has a molecular weight of 228.24 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethyl)-2-ethoxyphenyl]propanal is sourced from PubChem (CID 134639427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).