3-(2,3,4,5,6-pentafluorophenoxy)propanal

C9H5F5O2 — CID 63039667

IUPAC3-(2,3,4,5,6-pentafluorophenoxy)propanal
SMILESO=CCCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F5O2/c10-4-5(11)7(13)9(8(14)6(4)12)16-3-1-2-15/h2H,1,3H2
InChIKeyUBMKUWNLIUQFKO-UHFFFAOYSA-N
MW240.13 g/mol
LogP2.35
Rot. Bonds4

About 3-(2,3,4,5,6-pentafluorophenoxy)propanal

3-(2,3,4,5,6-pentafluorophenoxy)propanal (PubChem CID 63039667) has the molecular formula C9H5F5O2 and a molecular weight of 240.13 g/mol. Its IUPAC name is 3-(2,3,4,5,6-pentafluorophenoxy)propanal.

Molecular Properties

Compound Name3-(2,3,4,5,6-pentafluorophenoxy)propanal
PubChem CID63039667
Molecular FormulaC9H5F5O2
Molecular Weight240.13 g/mol
Exact Mass240.02
IUPAC Name3-(2,3,4,5,6-pentafluorophenoxy)propanal
SMILESO=CCCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F5O2/c10-4-5(11)7(13)9(8(14)6(4)12)16-3-1-2-15/h2H,1,3H2
InChIKeyUBMKUWNLIUQFKO-UHFFFAOYSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.13
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,5-pentafluoro-6-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]benzene
CID 2833797
3-(2,3,4,5,6-pentafluorophenoxy)propylazanium
CID 7355967
N-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]-2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethanamine
CID 156647654
2-methoxy-N-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]ethanamine
CID 55092755
dimethyl-bis[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]azanium
CID 155656975
3-(2,5-difluorophenoxy)propanal
CID 63269959
5-(2,3,4,5,6-pentafluorophenoxy)pentanehydrazide
CID 63570877
3-(2,4,5-trifluoro-3-methoxyphenyl)propanal
CID 117117805
trimethyl-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]silane
CID 91696456
1,2,3,4,5-pentafluoro-6-(2-propan-2-yloxyethoxy)benzene
CID 89251421
1,2,3,4,5-pentafluoro-6-(2-propoxyethoxy)benzene
CID 91691408
(2,3,4,5,6-pentafluorophenoxy)methanol
CID 87333321

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5,6-pentafluorophenoxy)propanal?
The IUPAC name of 3-(2,3,4,5,6-pentafluorophenoxy)propanal (CID 63039667) is 3-(2,3,4,5,6-pentafluorophenoxy)propanal.
What is the SMILES notation for 3-(2,3,4,5,6-pentafluorophenoxy)propanal?
The canonical SMILES for 3-(2,3,4,5,6-pentafluorophenoxy)propanal is O=CCCOc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-(2,3,4,5,6-pentafluorophenoxy)propanal?
The InChIKey is UBMKUWNLIUQFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5O2/c10-4-5(11)7(13)9(8(14)6(4)12)16-3-1-2-15/h2H,1,3H2.
What are the key properties of 3-(2,3,4,5,6-pentafluorophenoxy)propanal?
3-(2,3,4,5,6-pentafluorophenoxy)propanal has a molecular weight of 240.13 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5,6-pentafluorophenoxy)propanal is sourced from PubChem (CID 63039667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).