3-(2-chloro-5-fluoro-4-pyridinyl)prop-2-enal

C8H5ClFNO — CID 169460000

IUPAC3-(2-chloro-5-fluoro-4-pyridinyl)prop-2-enal
SMILESO=CC=Cc1cc(Cl)ncc1F
InChIInChI=1S/C8H5ClFNO/c9-8-4-6(2-1-3-12)7(10)5-11-8/h1-5H
InChIKeyVYCRMBTVDNUBSG-UHFFFAOYSA-N
MW185.59 g/mol
LogP2.09
Rot. Bonds2

About 3-(2-chloro-5-fluoro-4-pyridinyl)prop-2-enal

3-(2-chloro-5-fluoro-4-pyridinyl)prop-2-enal (PubChem CID 169460000) has the molecular formula C8H5ClFNO and a molecular weight of 185.59 g/mol. Its IUPAC name is 3-(2-chloro-5-fluoro-4-pyridinyl)prop-2-enal.

Molecular Properties

Compound Name3-(2-chloro-5-fluoro-4-pyridinyl)prop-2-enal
PubChem CID169460000
Molecular FormulaC8H5ClFNO
Molecular Weight185.59 g/mol
Exact Mass185.00
IUPAC Name3-(2-chloro-5-fluoro-4-pyridinyl)prop-2-enal
SMILESO=CC=Cc1cc(Cl)ncc1F
InChIInChI=1S/C8H5ClFNO/c9-8-4-6(2-1-3-12)7(10)5-11-8/h1-5H
InChIKeyVYCRMBTVDNUBSG-UHFFFAOYSA-N
XLogP2.09
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.59
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 3-(2-chloro-5-fluoro-4-pyridinyl)prop-2-enal?
The IUPAC name of 3-(2-chloro-5-fluoro-4-pyridinyl)prop-2-enal (CID 169460000) is 3-(2-chloro-5-fluoro-4-pyridinyl)prop-2-enal.
What is the SMILES notation for 3-(2-chloro-5-fluoro-4-pyridinyl)prop-2-enal?
The canonical SMILES for 3-(2-chloro-5-fluoro-4-pyridinyl)prop-2-enal is O=CC=Cc1cc(Cl)ncc1F.
What is the InChIKey of 3-(2-chloro-5-fluoro-4-pyridinyl)prop-2-enal?
The InChIKey is VYCRMBTVDNUBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFNO/c9-8-4-6(2-1-3-12)7(10)5-11-8/h1-5H.
What are the key properties of 3-(2-chloro-5-fluoro-4-pyridinyl)prop-2-enal?
3-(2-chloro-5-fluoro-4-pyridinyl)prop-2-enal has a molecular weight of 185.59 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-fluoro-4-pyridinyl)prop-2-enal is sourced from PubChem (CID 169460000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).