N-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide

C12H12F3NO — CID 59536949

IUPACN-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide
SMILESC=CCC(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO/c1-2-3-11(17)16-8-9-4-6-10(7-5-9)12(13,14)15/h2,4-7H,1,3,8H2,(H,16,17)
InChIKeyYKWHYSYTRYJVEH-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.90
Rot. Bonds4

About N-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide

N-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide (PubChem CID 59536949) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is N-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide.

Molecular Properties

Compound NameN-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide
PubChem CID59536949
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC NameN-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide
SMILESC=CCC(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO/c1-2-3-11(17)16-8-9-4-6-10(7-5-9)12(13,14)15/h2,4-7H,1,3,8H2,(H,16,17)
InChIKeyYKWHYSYTRYJVEH-UHFFFAOYSA-N
XLogP2.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(hydroxymethyl)phenyl]methyl]but-3-enamide
CID 107231828
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 16757561
6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 62880956
3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 62880466
5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 114014911
2-acetamido-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 143901871
2-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052812
7-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]heptanamide
CID 118721865
2-[4-(trifluoromethyl)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 55772582
2-acetamido-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]acetamide
CID 60559844
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 110480479

Frequently Asked Questions

What is the IUPAC name of N-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide?
The IUPAC name of N-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide (CID 59536949) is N-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide.
What is the SMILES notation for N-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide?
The canonical SMILES for N-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide is C=CCC(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide?
The InChIKey is YKWHYSYTRYJVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-2-3-11(17)16-8-9-4-6-10(7-5-9)12(13,14)15/h2,4-7H,1,3,8H2,(H,16,17).
What are the key properties of N-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide?
N-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide has a molecular weight of 243.23 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide is sourced from PubChem (CID 59536949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).