N-[4-[6-(trifluoromethyl)-2-pyridinyl]but-3-enyl]acetamide

C12H13F3N2O — CID 170489056

IUPACN-[4-[6-(trifluoromethyl)-2-pyridinyl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cccc(C(F)(F)F)n1
InChIInChI=1S/C12H13F3N2O/c1-9(18)16-8-3-2-5-10-6-4-7-11(17-10)12(13,14)15/h2,4-7H,3,8H2,1H3,(H,16,18)
InChIKeyKTBGABOAGZJVFE-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.64
Rot. Bonds4

About N-[4-[6-(trifluoromethyl)-2-pyridinyl]but-3-enyl]acetamide

N-[4-[6-(trifluoromethyl)-2-pyridinyl]but-3-enyl]acetamide (PubChem CID 170489056) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is N-[4-[6-(trifluoromethyl)-2-pyridinyl]but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-[6-(trifluoromethyl)-2-pyridinyl]but-3-enyl]acetamide
PubChem CID170489056
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC NameN-[4-[6-(trifluoromethyl)-2-pyridinyl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cccc(C(F)(F)F)n1
InChIInChI=1S/C12H13F3N2O/c1-9(18)16-8-3-2-5-10-6-4-7-11(17-10)12(13,14)15/h2,4-7H,3,8H2,1H3,(H,16,18)
InChIKeyKTBGABOAGZJVFE-UHFFFAOYSA-N
XLogP2.64
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-(6-methylpyridazin-3-yl)but-3-enyl]acetamide
CID 170488101
N-[4-(3-methylphenyl)but-3-enyl]acetamide
CID 170488073
N-[4-(1H-indol-7-yl)but-3-enyl]acetamide
CID 170488819
N-(4-quinolin-8-ylbut-3-enyl)acetamide
CID 170488863
N-[4-[2-hydroxy-4-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489234
N-[4-(6-chloropyridazin-3-yl)but-3-enyl]acetamide
CID 170489699
N-[4-(2-amino-6-fluorophenyl)but-3-enyl]acetamide
CID 170488365
2-(4-acetamidobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170489593
N-[4-(3-hydroxy-6-methyl-2-pyridinyl)but-3-enyl]acetamide
CID 170488435
N-[4-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]but-3-enyl]acetamide
CID 170489798

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(trifluoromethyl)-2-pyridinyl]but-3-enyl]acetamide?
The IUPAC name of N-[4-[6-(trifluoromethyl)-2-pyridinyl]but-3-enyl]acetamide (CID 170489056) is N-[4-[6-(trifluoromethyl)-2-pyridinyl]but-3-enyl]acetamide.
What is the SMILES notation for N-[4-[6-(trifluoromethyl)-2-pyridinyl]but-3-enyl]acetamide?
The canonical SMILES for N-[4-[6-(trifluoromethyl)-2-pyridinyl]but-3-enyl]acetamide is CC(=O)NCCC=Cc1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[4-[6-(trifluoromethyl)-2-pyridinyl]but-3-enyl]acetamide?
The InChIKey is KTBGABOAGZJVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-9(18)16-8-3-2-5-10-6-4-7-11(17-10)12(13,14)15/h2,4-7H,3,8H2,1H3,(H,16,18).
What are the key properties of N-[4-[6-(trifluoromethyl)-2-pyridinyl]but-3-enyl]acetamide?
N-[4-[6-(trifluoromethyl)-2-pyridinyl]but-3-enyl]acetamide has a molecular weight of 258.24 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(trifluoromethyl)-2-pyridinyl]but-3-enyl]acetamide is sourced from PubChem (CID 170489056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).