5-(difluoromethyl)-3-ethoxyphthalaldehyde

C11H10F2O3 — CID 171028088

IUPAC5-(difluoromethyl)-3-ethoxyphthalaldehyde
SMILESCCOc1cc(C(F)F)cc(C=O)c1C=O
InChIInChI=1S/C11H10F2O3/c1-2-16-10-4-7(11(12)13)3-8(5-14)9(10)6-15/h3-6,11H,2H2,1H3
InChIKeySHFGLRMXHQKXQN-UHFFFAOYSA-N
MW228.19 g/mol
LogP2.65
Rot. Bonds5

About 5-(difluoromethyl)-3-ethoxyphthalaldehyde

5-(difluoromethyl)-3-ethoxyphthalaldehyde (PubChem CID 171028088) has the molecular formula C11H10F2O3 and a molecular weight of 228.19 g/mol. Its IUPAC name is 5-(difluoromethyl)-3-ethoxyphthalaldehyde.

Molecular Properties

Compound Name5-(difluoromethyl)-3-ethoxyphthalaldehyde
PubChem CID171028088
Molecular FormulaC11H10F2O3
Molecular Weight228.19 g/mol
Exact Mass228.06
IUPAC Name5-(difluoromethyl)-3-ethoxyphthalaldehyde
SMILESCCOc1cc(C(F)F)cc(C=O)c1C=O
InChIInChI=1S/C11H10F2O3/c1-2-16-10-4-7(11(12)13)3-8(5-14)9(10)6-15/h3-6,11H,2H2,1H3
InChIKeySHFGLRMXHQKXQN-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 52.65
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

2-(difluoromethoxy)-5-ethoxyterephthalaldehyde
CID 171026041
4,5-diethoxy-2-hydroxybenzaldehyde
CID 22039093
2-[5-(difluoromethyl)-2-ethoxyphenyl]propanal
CID 134639427
2-ethoxy-4,6-dihydroxybenzaldehyde
CID 130024854
3-ethoxy-4-formylbenzoic acid
CID 21100742
2-chloro-3-ethoxy-5-fluorobenzaldehyde
CID 171005753
3-[4-(difluoromethyl)phenyl]-4-ethoxybenzaldehyde
CID 172651369
2-[4-(difluoromethyl)phenyl]-5-ethoxybenzaldehyde
CID 172651355
4-acetyl-2-ethoxy-6-iodobenzaldehyde
CID 171025015
4-acetyl-2-bromo-6-ethoxybenzaldehyde
CID 171001177
4-ethoxy-3-formylbenzoic acid
CID 40655849
4-ethoxy-5-fluoro-2-(trifluoromethyl)benzaldehyde
CID 166904905

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-3-ethoxyphthalaldehyde?
The IUPAC name of 5-(difluoromethyl)-3-ethoxyphthalaldehyde (CID 171028088) is 5-(difluoromethyl)-3-ethoxyphthalaldehyde.
What is the SMILES notation for 5-(difluoromethyl)-3-ethoxyphthalaldehyde?
The canonical SMILES for 5-(difluoromethyl)-3-ethoxyphthalaldehyde is CCOc1cc(C(F)F)cc(C=O)c1C=O.
What is the InChIKey of 5-(difluoromethyl)-3-ethoxyphthalaldehyde?
The InChIKey is SHFGLRMXHQKXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O3/c1-2-16-10-4-7(11(12)13)3-8(5-14)9(10)6-15/h3-6,11H,2H2,1H3.
What are the key properties of 5-(difluoromethyl)-3-ethoxyphthalaldehyde?
5-(difluoromethyl)-3-ethoxyphthalaldehyde has a molecular weight of 228.19 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-3-ethoxyphthalaldehyde is sourced from PubChem (CID 171028088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).