N-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]but-3-enyl]-N-propylacetamide

C19H26F3NO — CID 155062255

IUPACN-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]but-3-enyl]-N-propylacetamide
SMILESC=C(CCN(CCC)C(C)=O)Cc1cc(C(F)(F)F)ccc1CC
InChIInChI=1S/C19H26F3NO/c1-5-10-23(15(4)24)11-9-14(3)12-17-13-18(19(20,21)22)8-7-16(17)6-2/h7-8,13H,3,5-6,9-12H2,1-2,4H3
InChIKeyXMHSBFOSFMZRNN-UHFFFAOYSA-N
MW341.42 g/mol
LogP5.02
Rot. Bonds8

About N-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]but-3-enyl]-N-propylacetamide

N-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]but-3-enyl]-N-propylacetamide (PubChem CID 155062255) has the molecular formula C19H26F3NO and a molecular weight of 341.42 g/mol. Its IUPAC name is N-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]but-3-enyl]-N-propylacetamide.

Molecular Properties

Compound NameN-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]but-3-enyl]-N-propylacetamide
PubChem CID155062255
Molecular FormulaC19H26F3NO
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC NameN-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]but-3-enyl]-N-propylacetamide
SMILESC=C(CCN(CCC)C(C)=O)Cc1cc(C(F)(F)F)ccc1CC
InChIInChI=1S/C19H26F3NO/c1-5-10-23(15(4)24)11-9-14(3)12-17-13-18(19(20,21)22)8-7-16(17)6-2/h7-8,13H,3,5-6,9-12H2,1-2,4H3
InChIKeyXMHSBFOSFMZRNN-UHFFFAOYSA-N
XLogP5.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.42
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]but-3-enyl]-N-propylacetamide?
The IUPAC name of N-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]but-3-enyl]-N-propylacetamide (CID 155062255) is N-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]but-3-enyl]-N-propylacetamide.
What is the SMILES notation for N-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]but-3-enyl]-N-propylacetamide?
The canonical SMILES for N-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]but-3-enyl]-N-propylacetamide is C=C(CCN(CCC)C(C)=O)Cc1cc(C(F)(F)F)ccc1CC.
What is the InChIKey of N-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]but-3-enyl]-N-propylacetamide?
The InChIKey is XMHSBFOSFMZRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO/c1-5-10-23(15(4)24)11-9-14(3)12-17-13-18(19(20,21)22)8-7-16(17)6-2/h7-8,13H,3,5-6,9-12H2,1-2,4H3.
What are the key properties of N-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]but-3-enyl]-N-propylacetamide?
N-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]but-3-enyl]-N-propylacetamide has a molecular weight of 341.42 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]but-3-enyl]-N-propylacetamide is sourced from PubChem (CID 155062255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).