(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one

C16H17ClF3NO2 — CID 110886913

IUPAC(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)N1CCCC(CO)C1
InChIInChI=1S/C16H17ClF3NO2/c17-14-5-4-13(16(18,19)20)8-12(14)3-6-15(23)21-7-1-2-11(9-21)10-22/h3-6,8,11,22H,1-2,7,9-10H2/b6-3+
InChIKeyWSORJPLRWJXQQD-ZZXKWVIFSA-N
MW347.76 g/mol
LogP3.60
Rot. Bonds3

About (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 110886913) has the molecular formula C16H17ClF3NO2 and a molecular weight of 347.76 g/mol. Its IUPAC name is (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID110886913
Molecular FormulaC16H17ClF3NO2
Molecular Weight347.76 g/mol
Exact Mass347.09
IUPAC Name(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)N1CCCC(CO)C1
InChIInChI=1S/C16H17ClF3NO2/c17-14-5-4-13(16(18,19)20)8-12(14)3-6-15(23)21-7-1-2-11(9-21)10-22/h3-6,8,11,22H,1-2,7,9-10H2/b6-3+
InChIKeyWSORJPLRWJXQQD-ZZXKWVIFSA-N
XLogP3.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-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

Related Compounds

(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 78771268
(E)-3-(3-fluorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422389
(E)-3-(5-bromothiophen-2-yl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422339
3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 76941388
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 43422371
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 43422077
(3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 165430451
(E)-3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422109
4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 43589542
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 55330104
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2-piperidin-1-ylethyl)prop-2-enamide
CID 75881381
3-(5-bromo-2-fluorophenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941850

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one (CID 110886913) is (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)N1CCCC(CO)C1.
What is the InChIKey of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is WSORJPLRWJXQQD-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H17ClF3NO2/c17-14-5-4-13(16(18,19)20)8-12(14)3-6-15(23)21-7-1-2-11(9-21)10-22/h3-6,8,11,22H,1-2,7,9-10H2/b6-3+.
What are the key properties of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 347.76 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 110886913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).