N-[4-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]but-3-enyl]acetamide

C12H12ClF3N2O — CID 170489798

IUPACN-[4-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C12H12ClF3N2O/c1-8(19)17-5-3-2-4-9-6-11(13)18-7-10(9)12(14,15)16/h2,4,6-7H,3,5H2,1H3,(H,17,19)
InChIKeyOLYVHCRWORDHKO-UHFFFAOYSA-N
MW292.69 g/mol
LogP3.29
Rot. Bonds4

About N-[4-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]but-3-enyl]acetamide

N-[4-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]but-3-enyl]acetamide (PubChem CID 170489798) has the molecular formula C12H12ClF3N2O and a molecular weight of 292.69 g/mol. Its IUPAC name is N-[4-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]but-3-enyl]acetamide
PubChem CID170489798
Molecular FormulaC12H12ClF3N2O
Molecular Weight292.69 g/mol
Exact Mass292.06
IUPAC NameN-[4-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C12H12ClF3N2O/c1-8(19)17-5-3-2-4-9-6-11(13)18-7-10(9)12(14,15)16/h2,4,6-7H,3,5H2,1H3,(H,17,19)
InChIKeyOLYVHCRWORDHKO-UHFFFAOYSA-N
XLogP3.29
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.69
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489560
tert-butyl N-[4-(2-chloro-5-fluoro-4-pyridinyl)but-3-enyl]carbamate
CID 170491537
N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489174
N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489158
N-[4-[2-hydroxy-4-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489234
N-[4-(3-chloro-4-pyridinyl)but-3-enyl]acetamide
CID 170488130
N-[3-(5-bromo-2-chloro-4-pyridinyl)prop-2-enyl]acetamide
CID 169466530
N-[4-(2,3,5-trichlorophenyl)but-3-enyl]acetamide
CID 170488463
N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-enyl]acetamide
CID 170488718
2-(4-acetamidobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170489593
N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide
CID 170488999
N-[4-(6-chloropyridazin-3-yl)but-3-enyl]acetamide
CID 170489699

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]but-3-enyl]acetamide?
The IUPAC name of N-[4-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]but-3-enyl]acetamide (CID 170489798) is N-[4-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]but-3-enyl]acetamide.
What is the SMILES notation for N-[4-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]but-3-enyl]acetamide?
The canonical SMILES for N-[4-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]but-3-enyl]acetamide is CC(=O)NCCC=Cc1cc(Cl)ncc1C(F)(F)F.
What is the InChIKey of N-[4-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]but-3-enyl]acetamide?
The InChIKey is OLYVHCRWORDHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O/c1-8(19)17-5-3-2-4-9-6-11(13)18-7-10(9)12(14,15)16/h2,4,6-7H,3,5H2,1H3,(H,17,19).
What are the key properties of N-[4-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]but-3-enyl]acetamide?
N-[4-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]but-3-enyl]acetamide has a molecular weight of 292.69 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]but-3-enyl]acetamide is sourced from PubChem (CID 170489798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).