N-[(E)-4-chlorobut-2-enyl]-3-fluoropyridine-4-carboxamide

C10H10ClFN2O — CID 81429360

IUPACN-[(E)-4-chlorobut-2-enyl]-3-fluoropyridine-4-carboxamide
SMILESO=C(NC/C=C/CCl)c1ccncc1F
InChIInChI=1S/C10H10ClFN2O/c11-4-1-2-5-14-10(15)8-3-6-13-7-9(8)12/h1-3,6-7H,4-5H2,(H,14,15)/b2-1+
InChIKeyLTHRCDCNYBZTSN-OWOJBTEDSA-N
MW228.65 g/mol
LogP1.75
Rot. Bonds4

About N-[(E)-4-chlorobut-2-enyl]-3-fluoropyridine-4-carboxamide

N-[(E)-4-chlorobut-2-enyl]-3-fluoropyridine-4-carboxamide (PubChem CID 81429360) has the molecular formula C10H10ClFN2O and a molecular weight of 228.65 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-3-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-3-fluoropyridine-4-carboxamide
PubChem CID81429360
Molecular FormulaC10H10ClFN2O
Molecular Weight228.65 g/mol
Exact Mass228.05
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-3-fluoropyridine-4-carboxamide
SMILESO=C(NC/C=C/CCl)c1ccncc1F
InChIInChI=1S/C10H10ClFN2O/c11-4-1-2-5-14-10(15)8-3-6-13-7-9(8)12/h1-3,6-7H,4-5H2,(H,14,15)/b2-1+
InChIKeyLTHRCDCNYBZTSN-OWOJBTEDSA-N
XLogP1.75
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.65
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[(4-hydroxyphenyl)methyl]pyridine-4-carboxamide
CID 113241006
3-fluoro-N-(3-hydroxypropyl)pyridine-4-carboxamide
CID 64950514
N-(2,2-dimethylpropyl)-3-fluoropyridine-4-carboxamide
CID 115646049
3-fluoro-N-(2-methylsulfinylethyl)pyridine-4-carboxamide
CID 115646483
3-fluoro-N-[2-(2-methylpropanoylamino)ethyl]pyridine-4-carboxamide
CID 115645511
N-(2-bromoprop-2-enyl)-3-fluoropyridine-4-carboxamide
CID 115646427
N-[(E)-4-chlorobut-2-enyl]-2-fluoro-4-nitrobenzamide
CID 81429757
N-[[1-(chloromethyl)cyclohexyl]methyl]-3-fluoropyridine-4-carboxamide
CID 113359929
3-chloro-N-[(E)-4-chlorobut-2-enyl]-2-fluorobenzamide
CID 81429885
3-fluoro-N-(5-hydroxypentyl)pyridine-4-carboxamide
CID 107317148
3-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]pyridine-4-carboxamide
CID 115362736
3-fluoro-N-(3-methylsulfinylpropyl)pyridine-4-carboxamide
CID 115646493

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-3-fluoropyridine-4-carboxamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-3-fluoropyridine-4-carboxamide (CID 81429360) is N-[(E)-4-chlorobut-2-enyl]-3-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-3-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-3-fluoropyridine-4-carboxamide is O=C(NC/C=C/CCl)c1ccncc1F.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-3-fluoropyridine-4-carboxamide?
The InChIKey is LTHRCDCNYBZTSN-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H10ClFN2O/c11-4-1-2-5-14-10(15)8-3-6-13-7-9(8)12/h1-3,6-7H,4-5H2,(H,14,15)/b2-1+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-3-fluoropyridine-4-carboxamide?
N-[(E)-4-chlorobut-2-enyl]-3-fluoropyridine-4-carboxamide has a molecular weight of 228.65 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-3-fluoropyridine-4-carboxamide is sourced from PubChem (CID 81429360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).