(3Z)-3-(1-hydroxyethylidene)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

C14H14F3NO3 — CID 143188086

IUPAC(3Z)-3-(1-hydroxyethylidene)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESC/C(O)=C1\CCN(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C14H14F3NO3/c1-9(19)12-6-7-18(13(12)20)8-10-2-4-11(5-3-10)21-14(15,16)17/h2-5,19H,6-8H2,1H3/b12-9-
InChIKeyCWSRIBUGSYOKRB-XFXZXTDPSA-N
MW301.26 g/mol
LogP3.15
Rot. Bonds3

About (3Z)-3-(1-hydroxyethylidene)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

(3Z)-3-(1-hydroxyethylidene)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 143188086) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is (3Z)-3-(1-hydroxyethylidene)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3Z)-3-(1-hydroxyethylidene)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID143188086
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name(3Z)-3-(1-hydroxyethylidene)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESC/C(O)=C1\CCN(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C14H14F3NO3/c1-9(19)12-6-7-18(13(12)20)8-10-2-4-11(5-3-10)21-14(15,16)17/h2-5,19H,6-8H2,1H3/b12-9-
InChIKeyCWSRIBUGSYOKRB-XFXZXTDPSA-N
XLogP3.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one
CID 63608349
5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 46109570
7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 70327949
S-[[5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168667757
2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 79370569
6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-1-one
CID 162758028
7-hydroxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 143187796
5-bromo-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11560384
1-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-2-one
CID 116624187
1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
2-[[4-hydroxy-6-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118177187
1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxylic acid
CID 164835673

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-hydroxyethylidene)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3Z)-3-(1-hydroxyethylidene)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 143188086) is (3Z)-3-(1-hydroxyethylidene)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3Z)-3-(1-hydroxyethylidene)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3Z)-3-(1-hydroxyethylidene)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is C/C(O)=C1\CCN(Cc2ccc(OC(F)(F)F)cc2)C1=O.
What is the InChIKey of (3Z)-3-(1-hydroxyethylidene)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is CWSRIBUGSYOKRB-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-9(19)12-6-7-18(13(12)20)8-10-2-4-11(5-3-10)21-14(15,16)17/h2-5,19H,6-8H2,1H3/b12-9-.
What are the key properties of (3Z)-3-(1-hydroxyethylidene)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
(3Z)-3-(1-hydroxyethylidene)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 301.26 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-hydroxyethylidene)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 143188086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).