2-(azetidin-3-ylidene)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide

C14H15F3N2O2 — CID 116675339

IUPAC2-(azetidin-3-ylidene)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(OCC(F)(F)F)cc1)=C1CNC1
InChIInChI=1S/C14H15F3N2O2/c1-9(10-6-18-7-10)13(20)19-11-2-4-12(5-3-11)21-8-14(15,16)17/h2-5,18H,6-8H2,1H3,(H,19,20)
InChIKeyPKJGRJRDHANGNW-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.49
Rot. Bonds4

About 2-(azetidin-3-ylidene)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide

2-(azetidin-3-ylidene)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide (PubChem CID 116675339) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide
PubChem CID116675339
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name2-(azetidin-3-ylidene)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(OCC(F)(F)F)cc1)=C1CNC1
InChIInChI=1S/C14H15F3N2O2/c1-9(10-6-18-7-10)13(20)19-11-2-4-12(5-3-11)21-8-14(15,16)17/h2-5,18H,6-8H2,1H3,(H,19,20)
InChIKeyPKJGRJRDHANGNW-UHFFFAOYSA-N
XLogP2.49
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(azetidin-3-ylidene)-N-[4-(dimethylamino)phenyl]propanamide
CID 116675007
N-[4-(2-amino-2-oxoethyl)phenyl]-2-(azetidin-3-ylidene)propanamide
CID 116675629
2-(4-acetamidophenyl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 134010386
ethyl N-[4-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 60705257
4-[2-(azetidin-3-ylidene)propanoylamino]-N-propan-2-ylbenzamide
CID 116676031
2-(azetidin-3-ylidene)-N-[4-(ethylsulfamoyl)phenyl]propanamide
CID 116675707
2-(azetidin-3-ylidene)-N-(3-bromo-4-methoxyphenyl)propanamide
CID 116678229
2-(azetidin-3-ylidene)-N-[4-(triazol-2-yl)phenyl]propanamide
CID 116675099
3-amino-N-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide
CID 60837802
3-piperidin-4-yl-N-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide;hydrochloride
CID 119698638
2-(azetidin-3-ylidene)-N-(3-chloro-4-propoxyphenyl)propanamide
CID 116676040
2-(azetidin-3-ylidene)-N-(4-morpholin-4-ylphenyl)propanamide
CID 116677354

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide (CID 116675339) is 2-(azetidin-3-ylidene)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide is CC(C(=O)Nc1ccc(OCC(F)(F)F)cc1)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide?
The InChIKey is PKJGRJRDHANGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-9(10-6-18-7-10)13(20)19-11-2-4-12(5-3-11)21-8-14(15,16)17/h2-5,18H,6-8H2,1H3,(H,19,20).
What are the key properties of 2-(azetidin-3-ylidene)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide?
2-(azetidin-3-ylidene)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide has a molecular weight of 300.28 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide is sourced from PubChem (CID 116675339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).