3-[4-(difluoromethoxy)-2-fluorophenyl]propanal

C10H9F3O2 — CID 134621994

IUPAC3-[4-(difluoromethoxy)-2-fluorophenyl]propanal
SMILESO=CCCc1ccc(OC(F)F)cc1F
InChIInChI=1S/C10H9F3O2/c11-9-6-8(15-10(12)13)4-3-7(9)2-1-5-14/h3-6,10H,1-2H2
InChIKeyNLAKIIDVXGZIFQ-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.56
Rot. Bonds5

About 3-[4-(difluoromethoxy)-2-fluorophenyl]propanal

3-[4-(difluoromethoxy)-2-fluorophenyl]propanal (PubChem CID 134621994) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-2-fluorophenyl]propanal.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-2-fluorophenyl]propanal
PubChem CID134621994
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name3-[4-(difluoromethoxy)-2-fluorophenyl]propanal
SMILESO=CCCc1ccc(OC(F)F)cc1F
InChIInChI=1S/C10H9F3O2/c11-9-6-8(15-10(12)13)4-3-7(9)2-1-5-14/h3-6,10H,1-2H2
InChIKeyNLAKIIDVXGZIFQ-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 52.56
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-[4-(difluoromethoxy)-2-sulfanylphenyl]propanal
CID 118818662
3-[4-(difluoromethoxy)-2-ethoxyphenyl]propanal
CID 118834404
4-(difluoromethoxy)-2-(3-oxopropyl)benzoic acid
CID 118817498
3-(4-ethoxy-2-fluorophenyl)propanal
CID 117286118
3-[2-(difluoromethoxy)-4-hydroxyphenyl]propanal
CID 134621127
3-[3-(difluoromethoxy)-4-fluorophenyl]propanal
CID 75406618
3-[4-(difluoromethoxy)-2-formylphenyl]propanoic acid
CID 118829937
3-[2-(difluoromethoxy)-5-methylphenyl]propanal
CID 118848434
1-[[4-(difluoromethoxy)-2-fluorophenyl]methyl]piperazine
CID 118310188
2-[5-(difluoromethoxy)-3-fluoro-2-formylphenyl]acetic acid
CID 171026289
4-(difluoromethoxy)-2-fluoro-1-methylbenzene;ethane
CID 142506670
3-[2-(difluoromethoxy)-3-hydroxyphenyl]propanal
CID 134621112

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-2-fluorophenyl]propanal?
The IUPAC name of 3-[4-(difluoromethoxy)-2-fluorophenyl]propanal (CID 134621994) is 3-[4-(difluoromethoxy)-2-fluorophenyl]propanal.
What is the SMILES notation for 3-[4-(difluoromethoxy)-2-fluorophenyl]propanal?
The canonical SMILES for 3-[4-(difluoromethoxy)-2-fluorophenyl]propanal is O=CCCc1ccc(OC(F)F)cc1F.
What is the InChIKey of 3-[4-(difluoromethoxy)-2-fluorophenyl]propanal?
The InChIKey is NLAKIIDVXGZIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c11-9-6-8(15-10(12)13)4-3-7(9)2-1-5-14/h3-6,10H,1-2H2.
What are the key properties of 3-[4-(difluoromethoxy)-2-fluorophenyl]propanal?
3-[4-(difluoromethoxy)-2-fluorophenyl]propanal has a molecular weight of 218.17 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-2-fluorophenyl]propanal is sourced from PubChem (CID 134621994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).