2-[(Z)-but-2-enyl]-1-methyl-4-(trifluoromethyl)benzene;(4S)-1,4-diethylpyrrolidin-2-one

C20H28F3NO — CID 143629302

IUPAC2-[(Z)-but-2-enyl]-1-methyl-4-(trifluoromethyl)benzene;(4S)-1,4-diethylpyrrolidin-2-one
SMILESC/C=C\Cc1cc(C(F)(F)F)ccc1C.CC[C@H]1CC(=O)N(CC)C1
InChIInChI=1S/C12H13F3.C8H15NO/c1-3-4-5-10-8-11(12(13,14)15)7-6-9(10)2;1-3-7-5-8(10)9(4-2)6-7/h3-4,6-8H,5H2,1-2H3;7H,3-6H2,1-2H3/b4-3-;/t;7-/m.0/s1
InChIKeyCPRNTZSWUPEETA-AUIXMANSSA-N
MW355.44 g/mol
LogP5.40
Rot. Bonds4

About 2-[(Z)-but-2-enyl]-1-methyl-4-(trifluoromethyl)benzene;(4S)-1,4-diethylpyrrolidin-2-one

2-[(Z)-but-2-enyl]-1-methyl-4-(trifluoromethyl)benzene;(4S)-1,4-diethylpyrrolidin-2-one (PubChem CID 143629302) has the molecular formula C20H28F3NO and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[(Z)-but-2-enyl]-1-methyl-4-(trifluoromethyl)benzene;(4S)-1,4-diethylpyrrolidin-2-one.

Molecular Properties

Compound Name2-[(Z)-but-2-enyl]-1-methyl-4-(trifluoromethyl)benzene;(4S)-1,4-diethylpyrrolidin-2-one
PubChem CID143629302
Molecular FormulaC20H28F3NO
Molecular Weight355.44 g/mol
Exact Mass355.21
IUPAC Name2-[(Z)-but-2-enyl]-1-methyl-4-(trifluoromethyl)benzene;(4S)-1,4-diethylpyrrolidin-2-one
SMILESC/C=C\Cc1cc(C(F)(F)F)ccc1C.CC[C@H]1CC(=O)N(CC)C1
InChIInChI=1S/C12H13F3.C8H15NO/c1-3-4-5-10-8-11(12(13,14)15)7-6-9(10)2;1-3-7-5-8(10)9(4-2)6-7/h3-4,6-8H,5H2,1-2H3;7H,3-6H2,1-2H3/b4-3-;/t;7-/m.0/s1
InChIKeyCPRNTZSWUPEETA-AUIXMANSSA-N
XLogP5.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 55.40
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 2-[(Z)-but-2-enyl]-1-methyl-4-(trifluoromethyl)benzene;(4S)-1,4-diethylpyrrolidin-2-one?
The IUPAC name of 2-[(Z)-but-2-enyl]-1-methyl-4-(trifluoromethyl)benzene;(4S)-1,4-diethylpyrrolidin-2-one (CID 143629302) is 2-[(Z)-but-2-enyl]-1-methyl-4-(trifluoromethyl)benzene;(4S)-1,4-diethylpyrrolidin-2-one.
What is the SMILES notation for 2-[(Z)-but-2-enyl]-1-methyl-4-(trifluoromethyl)benzene;(4S)-1,4-diethylpyrrolidin-2-one?
The canonical SMILES for 2-[(Z)-but-2-enyl]-1-methyl-4-(trifluoromethyl)benzene;(4S)-1,4-diethylpyrrolidin-2-one is C/C=C\Cc1cc(C(F)(F)F)ccc1C.CC[C@H]1CC(=O)N(CC)C1.
What is the InChIKey of 2-[(Z)-but-2-enyl]-1-methyl-4-(trifluoromethyl)benzene;(4S)-1,4-diethylpyrrolidin-2-one?
The InChIKey is CPRNTZSWUPEETA-AUIXMANSSA-N. The full InChI is InChI=1S/C12H13F3.C8H15NO/c1-3-4-5-10-8-11(12(13,14)15)7-6-9(10)2;1-3-7-5-8(10)9(4-2)6-7/h3-4,6-8H,5H2,1-2H3;7H,3-6H2,1-2H3/b4-3-;/t;7-/m.0/s1.
What are the key properties of 2-[(Z)-but-2-enyl]-1-methyl-4-(trifluoromethyl)benzene;(4S)-1,4-diethylpyrrolidin-2-one?
2-[(Z)-but-2-enyl]-1-methyl-4-(trifluoromethyl)benzene;(4S)-1,4-diethylpyrrolidin-2-one has a molecular weight of 355.44 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-but-2-enyl]-1-methyl-4-(trifluoromethyl)benzene;(4S)-1,4-diethylpyrrolidin-2-one is sourced from PubChem (CID 143629302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).