N-butyl-2-chloro-N-ethyl-5-fluoropyridine-3-carboxamide

C12H16ClFN2O — CID 103891528

IUPACN-butyl-2-chloro-N-ethyl-5-fluoropyridine-3-carboxamide
SMILESCCCCN(CC)C(=O)c1cc(F)cnc1Cl
InChIInChI=1S/C12H16ClFN2O/c1-3-5-6-16(4-2)12(17)10-7-9(14)8-15-11(10)13/h7-8H,3-6H2,1-2H3
InChIKeyDTJGWFKXSSWSEK-UHFFFAOYSA-N
MW258.72 g/mol
LogP3.14
Rot. Bonds5

About N-butyl-2-chloro-N-ethyl-5-fluoropyridine-3-carboxamide

N-butyl-2-chloro-N-ethyl-5-fluoropyridine-3-carboxamide (PubChem CID 103891528) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is N-butyl-2-chloro-N-ethyl-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-2-chloro-N-ethyl-5-fluoropyridine-3-carboxamide
PubChem CID103891528
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC NameN-butyl-2-chloro-N-ethyl-5-fluoropyridine-3-carboxamide
SMILESCCCCN(CC)C(=O)c1cc(F)cnc1Cl
InChIInChI=1S/C12H16ClFN2O/c1-3-5-6-16(4-2)12(17)10-7-9(14)8-15-11(10)13/h7-8H,3-6H2,1-2H3
InChIKeyDTJGWFKXSSWSEK-UHFFFAOYSA-N
XLogP3.14
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-chloro-N-ethyl-N-(3-hydroxypropyl)pyridine-3-carboxamide
CID 113339390
5-amino-2-chloro-N-ethyl-N-(3-hydroxypropyl)pyridine-3-carboxamide
CID 114046044
2-chloro-5-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 114034182
propyl 2-chloro-5-fluoropyridine-3-carboxylate
CID 103881060
2-chloro-5-fluoro-N-methyl-N-propan-2-ylpyridine-3-carboxamide
CID 103893092
2-chloro-N-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-N-methylpyridine-3-carboxamide
CID 114034158
N-butyl-2,5-dichloropyridine-3-carbohydrazide
CID 24827421
1-chloropentyl 2-chloro-5-fluoropyridine-3-carboxylate
CID 175533602
2-butoxyethyl 2-chloro-5-fluoropyridine-3-carboxylate
CID 114035402
N-butyl-2-chloro-N-ethylbenzamide
CID 2164666
N-butyl-2,6-dichloro-N-ethylpyridine-4-carboxamide
CID 43090789
N,N-dibutyl-4-chloro-6-methylpyridine-3-carboxamide
CID 81224997

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-chloro-N-ethyl-5-fluoropyridine-3-carboxamide?
The IUPAC name of N-butyl-2-chloro-N-ethyl-5-fluoropyridine-3-carboxamide (CID 103891528) is N-butyl-2-chloro-N-ethyl-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-butyl-2-chloro-N-ethyl-5-fluoropyridine-3-carboxamide?
The canonical SMILES for N-butyl-2-chloro-N-ethyl-5-fluoropyridine-3-carboxamide is CCCCN(CC)C(=O)c1cc(F)cnc1Cl.
What is the InChIKey of N-butyl-2-chloro-N-ethyl-5-fluoropyridine-3-carboxamide?
The InChIKey is DTJGWFKXSSWSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c1-3-5-6-16(4-2)12(17)10-7-9(14)8-15-11(10)13/h7-8H,3-6H2,1-2H3.
What are the key properties of N-butyl-2-chloro-N-ethyl-5-fluoropyridine-3-carboxamide?
N-butyl-2-chloro-N-ethyl-5-fluoropyridine-3-carboxamide has a molecular weight of 258.72 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-chloro-N-ethyl-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 103891528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).