3-[2,5-bis(trifluoromethoxy)phenyl]propanal

C11H8F6O3 — CID 166641134

IUPAC3-[2,5-bis(trifluoromethoxy)phenyl]propanal
SMILESO=CCCc1cc(OC(F)(F)F)ccc1OC(F)(F)F
InChIInChI=1S/C11H8F6O3/c12-10(13,14)19-8-3-4-9(20-11(15,16)17)7(6-8)2-1-5-18/h3-6H,1-2H2
InChIKeyDUUJKQPYQULHNW-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.62
Rot. Bonds5

About 3-[2,5-bis(trifluoromethoxy)phenyl]propanal

3-[2,5-bis(trifluoromethoxy)phenyl]propanal (PubChem CID 166641134) has the molecular formula C11H8F6O3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 3-[2,5-bis(trifluoromethoxy)phenyl]propanal.

Molecular Properties

Compound Name3-[2,5-bis(trifluoromethoxy)phenyl]propanal
PubChem CID166641134
Molecular FormulaC11H8F6O3
Molecular Weight302.17 g/mol
Exact Mass302.04
IUPAC Name3-[2,5-bis(trifluoromethoxy)phenyl]propanal
SMILESO=CCCc1cc(OC(F)(F)F)ccc1OC(F)(F)F
InChIInChI=1S/C11H8F6O3/c12-10(13,14)19-8-3-4-9(20-11(15,16)17)7(6-8)2-1-5-18/h3-6H,1-2H2
InChIKeyDUUJKQPYQULHNW-UHFFFAOYSA-N
XLogP3.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.62
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

3-[2-methoxy-5-(trifluoromethoxy)phenyl]propanal
CID 134621524
3-[2-bromo-5-(trifluoromethoxy)phenyl]propanal
CID 134621395
3-[2-bromo-4-(trifluoromethoxy)phenyl]propanal
CID 134621372
[2,5-bis(trifluoromethoxy)phenyl]methyl formate
CID 87851559
3-[2-iodo-3-(trifluoromethoxy)phenyl]propanal
CID 134638221
3-[3-bromo-4-(trifluoromethoxy)phenyl]propanal
CID 134621760
3-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanal
CID 134622006
3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid
CID 134621137
2-(bromomethyl)-4-(trifluoromethoxy)benzaldehyde
CID 170997735
2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene
CID 170997723
methyl 2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170997187
ethyl 3-[2-methoxy-5-(trifluoromethoxy)phenyl]propanoate
CID 134632480

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-bis(trifluoromethoxy)phenyl]propanal?
The IUPAC name of 3-[2,5-bis(trifluoromethoxy)phenyl]propanal (CID 166641134) is 3-[2,5-bis(trifluoromethoxy)phenyl]propanal.
What is the SMILES notation for 3-[2,5-bis(trifluoromethoxy)phenyl]propanal?
The canonical SMILES for 3-[2,5-bis(trifluoromethoxy)phenyl]propanal is O=CCCc1cc(OC(F)(F)F)ccc1OC(F)(F)F.
What is the InChIKey of 3-[2,5-bis(trifluoromethoxy)phenyl]propanal?
The InChIKey is DUUJKQPYQULHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O3/c12-10(13,14)19-8-3-4-9(20-11(15,16)17)7(6-8)2-1-5-18/h3-6H,1-2H2.
What are the key properties of 3-[2,5-bis(trifluoromethoxy)phenyl]propanal?
3-[2,5-bis(trifluoromethoxy)phenyl]propanal has a molecular weight of 302.17 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-bis(trifluoromethoxy)phenyl]propanal is sourced from PubChem (CID 166641134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).