N-[(E)-4-chlorobut-2-enyl]-5-(trifluoromethyl)pyridine-2-carboxamide

C11H10ClF3N2O — CID 114909073

IUPACN-[(E)-4-chlorobut-2-enyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(NC/C=C/CCl)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C11H10ClF3N2O/c12-5-1-2-6-16-10(18)9-4-3-8(7-17-9)11(13,14)15/h1-4,7H,5-6H2,(H,16,18)/b2-1+
InChIKeyDBTYHLGWSRLYIC-OWOJBTEDSA-N
MW278.66 g/mol
LogP2.63
Rot. Bonds4

About N-[(E)-4-chlorobut-2-enyl]-5-(trifluoromethyl)pyridine-2-carboxamide

N-[(E)-4-chlorobut-2-enyl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 114909073) has the molecular formula C11H10ClF3N2O and a molecular weight of 278.66 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID114909073
Molecular FormulaC11H10ClF3N2O
Molecular Weight278.66 g/mol
Exact Mass278.04
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(NC/C=C/CCl)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C11H10ClF3N2O/c12-5-1-2-6-16-10(18)9-4-3-8(7-17-9)11(13,14)15/h1-4,7H,5-6H2,(H,16,18)/b2-1+
InChIKeyDBTYHLGWSRLYIC-OWOJBTEDSA-N
XLogP2.63
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.66
LogP ≤ 52.63
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

N-[(4-hydroxyphenyl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 115577921
N-(2-methoxyethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 154762971
N-(4-aminobutyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113368697
N-[2-(ethylamino)ethyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113265555
N-[4-(aminomethyl)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114750435
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 116547155
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114909451
N-(6-iodohexyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 107848615
N-[3-(2-chloroethoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 106306680
N-pent-4-ynyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113245115
N-(2-azidoethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114909276
N-[2-ethyl-2-(hydroxymethyl)butyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 103843189

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 114909073) is N-[(E)-4-chlorobut-2-enyl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-5-(trifluoromethyl)pyridine-2-carboxamide is O=C(NC/C=C/CCl)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is DBTYHLGWSRLYIC-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H10ClF3N2O/c12-5-1-2-6-16-10(18)9-4-3-8(7-17-9)11(13,14)15/h1-4,7H,5-6H2,(H,16,18)/b2-1+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[(E)-4-chlorobut-2-enyl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 278.66 g/mol, XLogP of 2.63, 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]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 114909073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).