1-prop-2-enoyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carbonitrile

C16H13F3N2O — CID 171093210

IUPAC1-prop-2-enoyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carbonitrile
SMILESC=CC(=O)N1CC(C#N)(/C=C/c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H13F3N2O/c1-2-14(22)21-10-15(9-20,11-21)8-7-12-3-5-13(6-4-12)16(17,18)19/h2-8H,1,10-11H2/b8-7+
InChIKeyDXAHBSIMHFQDPU-BQYQJAHWSA-N
MW306.29 g/mol
LogP3.26
Rot. Bonds3

About 1-prop-2-enoyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carbonitrile

1-prop-2-enoyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carbonitrile (PubChem CID 171093210) has the molecular formula C16H13F3N2O and a molecular weight of 306.29 g/mol. Its IUPAC name is 1-prop-2-enoyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-prop-2-enoyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carbonitrile
PubChem CID171093210
Molecular FormulaC16H13F3N2O
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name1-prop-2-enoyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carbonitrile
SMILESC=CC(=O)N1CC(C#N)(/C=C/c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H13F3N2O/c1-2-14(22)21-10-15(9-20,11-21)8-7-12-3-5-13(6-4-12)16(17,18)19/h2-8H,1,10-11H2/b8-7+
InChIKeyDXAHBSIMHFQDPU-BQYQJAHWSA-N
XLogP3.26
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-prop-2-enoyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 3-cyano-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate
CID 171092998
1-[6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 171093106
1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidin-1-yl]prop-2-en-1-one
CID 171093201
1-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171093114
1-[3-ethyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171092991
4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid
CID 130454938
1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine
CID 155732722
4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72687307
1-(trifluoromethyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 11758889
(2E,4E)-5-methoxy-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]hepta-2,4,6-trienamide
CID 143071183
2-(1-prop-2-enoylazetidin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 166420285
1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one
CID 167951325

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enoyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carbonitrile?
The IUPAC name of 1-prop-2-enoyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carbonitrile (CID 171093210) is 1-prop-2-enoyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-prop-2-enoyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-prop-2-enoyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carbonitrile is C=CC(=O)N1CC(C#N)(/C=C/c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-prop-2-enoyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carbonitrile?
The InChIKey is DXAHBSIMHFQDPU-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H13F3N2O/c1-2-14(22)21-10-15(9-20,11-21)8-7-12-3-5-13(6-4-12)16(17,18)19/h2-8H,1,10-11H2/b8-7+.
What are the key properties of 1-prop-2-enoyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carbonitrile?
1-prop-2-enoyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carbonitrile has a molecular weight of 306.29 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carbonitrile is sourced from PubChem (CID 171093210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).