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

C9H7ClFNO — CID 170481595

IUPAC4-(5-chloro-3-fluoro-2-pyridinyl)but-3-enal
SMILESO=CCC=Cc1ncc(Cl)cc1F
InChIInChI=1S/C9H7ClFNO/c10-7-5-8(11)9(12-6-7)3-1-2-4-13/h1,3-6H,2H2
InChIKeyRLCBZTDKJXHCGL-UHFFFAOYSA-N
MW199.61 g/mol
LogP2.48
Rot. Bonds3

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

4-(5-chloro-3-fluoro-2-pyridinyl)but-3-enal (PubChem CID 170481595) has the molecular formula C9H7ClFNO and a molecular weight of 199.61 g/mol. Its IUPAC name is 4-(5-chloro-3-fluoro-2-pyridinyl)but-3-enal.

Molecular Properties

Compound Name4-(5-chloro-3-fluoro-2-pyridinyl)but-3-enal
PubChem CID170481595
Molecular FormulaC9H7ClFNO
Molecular Weight199.61 g/mol
Exact Mass199.02
IUPAC Name4-(5-chloro-3-fluoro-2-pyridinyl)but-3-enal
SMILESO=CCC=Cc1ncc(Cl)cc1F
InChIInChI=1S/C9H7ClFNO/c10-7-5-8(11)9(12-6-7)3-1-2-4-13/h1,3-6H,2H2
InChIKeyRLCBZTDKJXHCGL-UHFFFAOYSA-N
XLogP2.48
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.61
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(5-chloro-3-fluoro-2-pyridinyl)prop-2-enoate
CID 169478798
4-(3-chloro-5-fluorophenyl)but-3-enal
CID 170481430
4-(3,5-dimethyl-2-pyridinyl)but-3-enal
CID 170481581
(E)-4-(2,4,5-trifluorophenyl)but-3-enal
CID 118296236
3-(5-chloro-3-methyl-2-pyridinyl)-N-methylprop-2-en-1-amine
CID 169473297
4-(3-amino-5-methyl-2-pyridinyl)but-3-enal
CID 170481520
5-chloro-3-(2,3,4,5,6-pentafluorophenyl)pyridine-2-carbaldehyde
CID 133093625
4-(6-fluoro-5-methyl-3-pyridinyl)but-3-enal
CID 170481549
2-(3-bromoprop-1-enyl)-3,5-dichloropyridine
CID 169475227
4-(6-fluoro-3-pyridinyl)but-3-enal
CID 170481333
(E)-4-(2,4-dichlorophenyl)but-3-enal
CID 87333771
4-(5-chloro-3-methyl-2-pyridinyl)but-3-en-1-amine
CID 170486654

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-fluoro-2-pyridinyl)but-3-enal?
The IUPAC name of 4-(5-chloro-3-fluoro-2-pyridinyl)but-3-enal (CID 170481595) is 4-(5-chloro-3-fluoro-2-pyridinyl)but-3-enal.
What is the SMILES notation for 4-(5-chloro-3-fluoro-2-pyridinyl)but-3-enal?
The canonical SMILES for 4-(5-chloro-3-fluoro-2-pyridinyl)but-3-enal is O=CCC=Cc1ncc(Cl)cc1F.
What is the InChIKey of 4-(5-chloro-3-fluoro-2-pyridinyl)but-3-enal?
The InChIKey is RLCBZTDKJXHCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO/c10-7-5-8(11)9(12-6-7)3-1-2-4-13/h1,3-6H,2H2.
What are the key properties of 4-(5-chloro-3-fluoro-2-pyridinyl)but-3-enal?
4-(5-chloro-3-fluoro-2-pyridinyl)but-3-enal has a molecular weight of 199.61 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-fluoro-2-pyridinyl)but-3-enal is sourced from PubChem (CID 170481595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).