3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanal

C9H5BrF4O — CID 117117807

IUPAC3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanal
SMILESO=CCCc1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C9H5BrF4O/c10-5-8(13)6(11)4(2-1-3-15)7(12)9(5)14/h3H,1-2H2
InChIKeyVHLMMJXKJSZUGY-UHFFFAOYSA-N
MW285.03 g/mol
LogP3.14
Rot. Bonds3

About 3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanal

3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanal (PubChem CID 117117807) has the molecular formula C9H5BrF4O and a molecular weight of 285.03 g/mol. Its IUPAC name is 3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanal.

Molecular Properties

Compound Name3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanal
PubChem CID117117807
Molecular FormulaC9H5BrF4O
Molecular Weight285.03 g/mol
Exact Mass283.95
IUPAC Name3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanal
SMILESO=CCCc1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C9H5BrF4O/c10-5-8(13)6(11)4(2-1-3-15)7(12)9(5)14/h3H,1-2H2
InChIKeyVHLMMJXKJSZUGY-UHFFFAOYSA-N
XLogP3.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.03
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanal?
The IUPAC name of 3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanal (CID 117117807) is 3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanal.
What is the SMILES notation for 3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanal?
The canonical SMILES for 3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanal is O=CCCc1c(F)c(F)c(Br)c(F)c1F.
What is the InChIKey of 3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanal?
The InChIKey is VHLMMJXKJSZUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF4O/c10-5-8(13)6(11)4(2-1-3-15)7(12)9(5)14/h3H,1-2H2.
What are the key properties of 3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanal?
3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanal has a molecular weight of 285.03 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanal is sourced from PubChem (CID 117117807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).