(Z)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one

C16H18F3NO2 — CID 174332727

IUPAC(Z)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one
SMILESC/C=C\C(=O)N1CC[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H18F3NO2/c1-2-3-15(21)20-9-8-14(10-20)22-11-12-4-6-13(7-5-12)16(17,18)19/h2-7,14H,8-11H2,1H3/b3-2-/t14-/m0/s1
InChIKeyYTNJRIXGEYHIAA-SFAKSCPVSA-N
MW313.32 g/mol
LogP3.40
Rot. Bonds4

About (Z)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one

(Z)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 174332727) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is (Z)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one
PubChem CID174332727
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name(Z)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one
SMILESC/C=C\C(=O)N1CC[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H18F3NO2/c1-2-3-15(21)20-9-8-14(10-20)22-11-12-4-6-13(7-5-12)16(17,18)19/h2-7,14H,8-11H2,1H3/b3-2-/t14-/m0/s1
InChIKeyYTNJRIXGEYHIAA-SFAKSCPVSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of (Z)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one (CID 174332727) is (Z)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (Z)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (Z)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one is C/C=C\C(=O)N1CC[C@H](OCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (Z)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is YTNJRIXGEYHIAA-SFAKSCPVSA-N. The full InChI is InChI=1S/C16H18F3NO2/c1-2-3-15(21)20-9-8-14(10-20)22-11-12-4-6-13(7-5-12)16(17,18)19/h2-7,14H,8-11H2,1H3/b3-2-/t14-/m0/s1.
What are the key properties of (Z)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one?
(Z)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 313.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 174332727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).