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

C10H9F3O2 — CID 75406618

IUPAC3-[3-(difluoromethoxy)-4-fluorophenyl]propanal
SMILESO=CCCc1ccc(F)c(OC(F)F)c1
InChIInChI=1S/C10H9F3O2/c11-8-4-3-7(2-1-5-14)6-9(8)15-10(12)13/h3-6,10H,1-2H2
InChIKeyBQPNQWRJWODPFJ-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.56
Rot. Bonds5

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

3-[3-(difluoromethoxy)-4-fluorophenyl]propanal (PubChem CID 75406618) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)-4-fluorophenyl]propanal.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)-4-fluorophenyl]propanal
PubChem CID75406618
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name3-[3-(difluoromethoxy)-4-fluorophenyl]propanal
SMILESO=CCCc1ccc(F)c(OC(F)F)c1
InChIInChI=1S/C10H9F3O2/c11-8-4-3-7(2-1-5-14)6-9(8)15-10(12)13/h3-6,10H,1-2H2
InChIKeyBQPNQWRJWODPFJ-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)-3-(trifluoromethoxy)phenyl]propanal
CID 134622006
ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate
CID 134632500
5-(4-fluoro-3-methoxyphenyl)pentanal
CID 147282830
3-[4-(difluoromethoxy)-2-fluorophenyl]propanal
CID 134621994
4-(4-but-3-enylphenyl)-1-(difluoromethoxy)-2-fluorobenzene
CID 139764168
3-[2-(difluoromethoxy)-4-hydroxyphenyl]propanal
CID 134621127
3-[2-bromo-3-(difluoromethoxy)phenyl]propanal
CID 134621335
3-[2-(difluoromethoxy)-5-methylphenyl]propanal
CID 118848434
5-(3,4-difluorophenyl)pentanal
CID 82255703
3-[2-chloro-6-(difluoromethoxy)phenyl]propanal
CID 134621463
11-(3,4-difluorophenyl)undecanal
CID 123357909
4-(difluoromethoxy)-3-(3-oxopropyl)benzonitrile
CID 118823117

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)-4-fluorophenyl]propanal?
The IUPAC name of 3-[3-(difluoromethoxy)-4-fluorophenyl]propanal (CID 75406618) is 3-[3-(difluoromethoxy)-4-fluorophenyl]propanal.
What is the SMILES notation for 3-[3-(difluoromethoxy)-4-fluorophenyl]propanal?
The canonical SMILES for 3-[3-(difluoromethoxy)-4-fluorophenyl]propanal is O=CCCc1ccc(F)c(OC(F)F)c1.
What is the InChIKey of 3-[3-(difluoromethoxy)-4-fluorophenyl]propanal?
The InChIKey is BQPNQWRJWODPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c11-8-4-3-7(2-1-5-14)6-9(8)15-10(12)13/h3-6,10H,1-2H2.
What are the key properties of 3-[3-(difluoromethoxy)-4-fluorophenyl]propanal?
3-[3-(difluoromethoxy)-4-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-[3-(difluoromethoxy)-4-fluorophenyl]propanal is sourced from PubChem (CID 75406618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).