N-(2-but-3-enoxyethyl)-2-chloro-5-fluoropyridine-3-carboxamide

C12H14ClFN2O2 — CID 114183453

IUPACN-(2-but-3-enoxyethyl)-2-chloro-5-fluoropyridine-3-carboxamide
SMILESC=CCCOCCNC(=O)c1cc(F)cnc1Cl
InChIInChI=1S/C12H14ClFN2O2/c1-2-3-5-18-6-4-15-12(17)10-7-9(14)8-16-11(10)13/h2,7-8H,1,3-6H2,(H,15,17)
InChIKeyXMXQUJLPTUYBHA-UHFFFAOYSA-N
MW272.71 g/mol
LogP2.20
Rot. Bonds7

About N-(2-but-3-enoxyethyl)-2-chloro-5-fluoropyridine-3-carboxamide

N-(2-but-3-enoxyethyl)-2-chloro-5-fluoropyridine-3-carboxamide (PubChem CID 114183453) has the molecular formula C12H14ClFN2O2 and a molecular weight of 272.71 g/mol. Its IUPAC name is N-(2-but-3-enoxyethyl)-2-chloro-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-but-3-enoxyethyl)-2-chloro-5-fluoropyridine-3-carboxamide
PubChem CID114183453
Molecular FormulaC12H14ClFN2O2
Molecular Weight272.71 g/mol
Exact Mass272.07
IUPAC NameN-(2-but-3-enoxyethyl)-2-chloro-5-fluoropyridine-3-carboxamide
SMILESC=CCCOCCNC(=O)c1cc(F)cnc1Cl
InChIInChI=1S/C12H14ClFN2O2/c1-2-3-5-18-6-4-15-12(17)10-7-9(14)8-16-11(10)13/h2,7-8H,1,3-6H2,(H,15,17)
InChIKeyXMXQUJLPTUYBHA-UHFFFAOYSA-N
XLogP2.20
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-fluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxamide
CID 113347307
N-(2-but-3-enoxyethyl)-1-chloroisoquinoline-4-carboxamide
CID 106832077
N-(2-but-3-enoxyethyl)-6-fluoropyridine-3-carboxamide
CID 103855656
2-chloro-5-fluoro-N-(3-propan-2-yloxypropyl)pyridine-3-carboxamide
CID 114034196
5-amino-N-(2-but-3-enoxyethyl)-2-chlorobenzamide
CID 106391871
4-amino-N-(2-but-3-enoxyethyl)-3,5-dichlorobenzamide
CID 103874570
N-(2-but-3-enoxyethyl)-1H-pyrazole-4-carboxamide
CID 103855622
5-bromo-2-chloro-N-[2-(2-methoxyethoxy)ethyl]pyridine-3-carboxamide
CID 62001049
4-(2-but-3-enoxyethylcarbamoyl)-3-fluorobenzoic acid
CID 120695948
3-amino-N-(2-but-3-enoxyethyl)-2-chlorobenzamide
CID 106391815
2-bromo-N-(2-but-3-enoxyethyl)pyridine-4-carboxamide
CID 103855736
6-(2-but-3-enoxyethylcarbamoyl)pyridine-3-carboxylic acid
CID 106406232

Frequently Asked Questions

What is the IUPAC name of N-(2-but-3-enoxyethyl)-2-chloro-5-fluoropyridine-3-carboxamide?
The IUPAC name of N-(2-but-3-enoxyethyl)-2-chloro-5-fluoropyridine-3-carboxamide (CID 114183453) is N-(2-but-3-enoxyethyl)-2-chloro-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-(2-but-3-enoxyethyl)-2-chloro-5-fluoropyridine-3-carboxamide?
The canonical SMILES for N-(2-but-3-enoxyethyl)-2-chloro-5-fluoropyridine-3-carboxamide is C=CCCOCCNC(=O)c1cc(F)cnc1Cl.
What is the InChIKey of N-(2-but-3-enoxyethyl)-2-chloro-5-fluoropyridine-3-carboxamide?
The InChIKey is XMXQUJLPTUYBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O2/c1-2-3-5-18-6-4-15-12(17)10-7-9(14)8-16-11(10)13/h2,7-8H,1,3-6H2,(H,15,17).
What are the key properties of N-(2-but-3-enoxyethyl)-2-chloro-5-fluoropyridine-3-carboxamide?
N-(2-but-3-enoxyethyl)-2-chloro-5-fluoropyridine-3-carboxamide has a molecular weight of 272.71 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-but-3-enoxyethyl)-2-chloro-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 114183453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).