oxan-2-ylmethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate

C16H16ClF3O3 — CID 76856622

IUPACoxan-2-ylmethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(C=Cc1ccc(Cl)c(C(F)(F)F)c1)OCC1CCCCO1
InChIInChI=1S/C16H16ClF3O3/c17-14-6-4-11(9-13(14)16(18,19)20)5-7-15(21)23-10-12-3-1-2-8-22-12/h4-7,9,12H,1-3,8,10H2
InChIKeyHKMGOGCSDBPDQT-UHFFFAOYSA-N
MW348.75 g/mol
LogP4.48
Rot. Bonds4

About oxan-2-ylmethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate

oxan-2-ylmethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 76856622) has the molecular formula C16H16ClF3O3 and a molecular weight of 348.75 g/mol. Its IUPAC name is oxan-2-ylmethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID76856622
Molecular FormulaC16H16ClF3O3
Molecular Weight348.75 g/mol
Exact Mass348.07
IUPAC Nameoxan-2-ylmethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(C=Cc1ccc(Cl)c(C(F)(F)F)c1)OCC1CCCCO1
InChIInChI=1S/C16H16ClF3O3/c17-14-6-4-11(9-13(14)16(18,19)20)5-7-15(21)23-10-12-3-1-2-8-22-12/h4-7,9,12H,1-3,8,10H2
InChIKeyHKMGOGCSDBPDQT-UHFFFAOYSA-N
XLogP4.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze oxan-2-ylmethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate 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

oxan-2-ylmethyl 3-phenylprop-2-enoate
CID 73083639
oxan-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 76865635
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 86932537
1-(4-aminopiperidin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 126775563
3-[acetyl(oxolan-2-ylmethyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 113117423
oxolan-2-ylmethyl 3-(3-chlorophenyl)but-2-enoate
CID 71861239
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
oxan-2-ylmethyl (4E)-hexa-2,4-dienoate
CID 78788988
4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 43082564
oxan-2-ylmethyl 3-aminobut-2-enoate
CID 67941955
4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid
CID 2827336
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78783054

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of oxan-2-ylmethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate (CID 76856622) is oxan-2-ylmethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for oxan-2-ylmethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for oxan-2-ylmethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate is O=C(C=Cc1ccc(Cl)c(C(F)(F)F)c1)OCC1CCCCO1.
What is the InChIKey of oxan-2-ylmethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is HKMGOGCSDBPDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3O3/c17-14-6-4-11(9-13(14)16(18,19)20)5-7-15(21)23-10-12-3-1-2-8-22-12/h4-7,9,12H,1-3,8,10H2.
What are the key properties of oxan-2-ylmethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate?
oxan-2-ylmethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 348.75 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 76856622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).