(E)-3-(3,4-difluorocyclohexa-1,3-dien-1-yl)prop-2-enal

C9H8F2O — CID 126517506

IUPAC(E)-3-(3,4-difluorocyclohexa-1,3-dien-1-yl)prop-2-enal
SMILESO=C/C=C/C1=CC(F)=C(F)CC1
InChIInChI=1S/C9H8F2O/c10-8-4-3-7(2-1-5-12)6-9(8)11/h1-2,5-6H,3-4H2/b2-1+
InChIKeyBJXOFCLWFHDXMF-OWOJBTEDSA-N
MW170.16 g/mol
LogP2.61
Rot. Bonds2

About (E)-3-(3,4-difluorocyclohexa-1,3-dien-1-yl)prop-2-enal

(E)-3-(3,4-difluorocyclohexa-1,3-dien-1-yl)prop-2-enal (PubChem CID 126517506) has the molecular formula C9H8F2O and a molecular weight of 170.16 g/mol. Its IUPAC name is (E)-3-(3,4-difluorocyclohexa-1,3-dien-1-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(3,4-difluorocyclohexa-1,3-dien-1-yl)prop-2-enal
PubChem CID126517506
Molecular FormulaC9H8F2O
Molecular Weight170.16 g/mol
Exact Mass170.05
IUPAC Name(E)-3-(3,4-difluorocyclohexa-1,3-dien-1-yl)prop-2-enal
SMILESO=C/C=C/C1=CC(F)=C(F)CC1
InChIInChI=1S/C9H8F2O/c10-8-4-3-7(2-1-5-12)6-9(8)11/h1-2,5-6H,3-4H2/b2-1+
InChIKeyBJXOFCLWFHDXMF-OWOJBTEDSA-N
XLogP2.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 52.61
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 (E)-3-(3,4-difluorocyclohexa-1,3-dien-1-yl)prop-2-enal?
The IUPAC name of (E)-3-(3,4-difluorocyclohexa-1,3-dien-1-yl)prop-2-enal (CID 126517506) is (E)-3-(3,4-difluorocyclohexa-1,3-dien-1-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(3,4-difluorocyclohexa-1,3-dien-1-yl)prop-2-enal?
The canonical SMILES for (E)-3-(3,4-difluorocyclohexa-1,3-dien-1-yl)prop-2-enal is O=C/C=C/C1=CC(F)=C(F)CC1.
What is the InChIKey of (E)-3-(3,4-difluorocyclohexa-1,3-dien-1-yl)prop-2-enal?
The InChIKey is BJXOFCLWFHDXMF-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H8F2O/c10-8-4-3-7(2-1-5-12)6-9(8)11/h1-2,5-6H,3-4H2/b2-1+.
What are the key properties of (E)-3-(3,4-difluorocyclohexa-1,3-dien-1-yl)prop-2-enal?
(E)-3-(3,4-difluorocyclohexa-1,3-dien-1-yl)prop-2-enal has a molecular weight of 170.16 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorocyclohexa-1,3-dien-1-yl)prop-2-enal is sourced from PubChem (CID 126517506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).