3-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanal

C11H9F5O3 — CID 134622006

IUPAC3-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanal
SMILESO=CCCc1ccc(OC(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C11H9F5O3/c12-10(13)18-8-4-3-7(2-1-5-17)6-9(8)19-11(14,15)16/h3-6,10H,1-2H2
InChIKeyYSBLHJNQYZHQBN-UHFFFAOYSA-N
MW284.18 g/mol
LogP3.32
Rot. Bonds6

About 3-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanal

3-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanal (PubChem CID 134622006) has the molecular formula C11H9F5O3 and a molecular weight of 284.18 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanal.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanal
PubChem CID134622006
Molecular FormulaC11H9F5O3
Molecular Weight284.18 g/mol
Exact Mass284.05
IUPAC Name3-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanal
SMILESO=CCCc1ccc(OC(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C11H9F5O3/c12-10(13)18-8-4-3-7(2-1-5-17)6-9(8)19-11(14,15)16/h3-6,10H,1-2H2
InChIKeyYSBLHJNQYZHQBN-UHFFFAOYSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 53.32
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

[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]methanamine
CID 170998587
3-[3-(difluoromethoxy)-4-fluorophenyl]propanal
CID 75406618
3-[3-bromo-4-(trifluoromethoxy)phenyl]propanal
CID 134621760
1-(difluoromethoxy)-4-iodo-2-(trifluoromethoxy)benzene
CID 170998457
3-[2,5-bis(trifluoromethoxy)phenyl]propanal
CID 166641134
1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]ethanone
CID 170997927
3-[2-(difluoromethoxy)-5-methylphenyl]propanal
CID 118848434
3-[3-methoxy-4-(trifluoromethyl)phenyl]propanal
CID 134621964
methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate
CID 170997887
2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde
CID 146002660
1,2-bis(difluoromethoxy)-4-ethylbenzene
CID 70298002
1-chloro-1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-2-one
CID 166640615

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanal?
The IUPAC name of 3-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanal (CID 134622006) is 3-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanal.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanal?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanal is O=CCCc1ccc(OC(F)F)c(OC(F)(F)F)c1.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanal?
The InChIKey is YSBLHJNQYZHQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O3/c12-10(13)18-8-4-3-7(2-1-5-17)6-9(8)19-11(14,15)16/h3-6,10H,1-2H2.
What are the key properties of 3-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanal?
3-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanal has a molecular weight of 284.18 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanal is sourced from PubChem (CID 134622006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).