(Z)-3-(2,6-difluorophenyl)prop-2-enal

C9H6F2O — CID 86308027

IUPAC(Z)-3-(2,6-difluorophenyl)prop-2-enal
SMILESO=C/C=C\c1c(F)cccc1F
InChIInChI=1S/C9H6F2O/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1-6H/b3-2-
InChIKeyABQCTYYKKNJKPK-IHWYPQMZSA-N
MW168.14 g/mol
LogP2.18
Rot. Bonds2

About (Z)-3-(2,6-difluorophenyl)prop-2-enal

(Z)-3-(2,6-difluorophenyl)prop-2-enal (PubChem CID 86308027) has the molecular formula C9H6F2O and a molecular weight of 168.14 g/mol. Its IUPAC name is (Z)-3-(2,6-difluorophenyl)prop-2-enal.

Molecular Properties

Compound Name(Z)-3-(2,6-difluorophenyl)prop-2-enal
PubChem CID86308027
Molecular FormulaC9H6F2O
Molecular Weight168.14 g/mol
Exact Mass168.04
IUPAC Name(Z)-3-(2,6-difluorophenyl)prop-2-enal
SMILESO=C/C=C\c1c(F)cccc1F
InChIInChI=1S/C9H6F2O/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1-6H/b3-2-
InChIKeyABQCTYYKKNJKPK-IHWYPQMZSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.14
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,6-difluorophenyl)prop-2-enal?
The IUPAC name of (Z)-3-(2,6-difluorophenyl)prop-2-enal (CID 86308027) is (Z)-3-(2,6-difluorophenyl)prop-2-enal.
What is the SMILES notation for (Z)-3-(2,6-difluorophenyl)prop-2-enal?
The canonical SMILES for (Z)-3-(2,6-difluorophenyl)prop-2-enal is O=C/C=C\c1c(F)cccc1F.
What is the InChIKey of (Z)-3-(2,6-difluorophenyl)prop-2-enal?
The InChIKey is ABQCTYYKKNJKPK-IHWYPQMZSA-N. The full InChI is InChI=1S/C9H6F2O/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1-6H/b3-2-.
What are the key properties of (Z)-3-(2,6-difluorophenyl)prop-2-enal?
(Z)-3-(2,6-difluorophenyl)prop-2-enal has a molecular weight of 168.14 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,6-difluorophenyl)prop-2-enal is sourced from PubChem (CID 86308027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).