[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate

C18H19ClF3NO4 — CID 76854252

IUPAC[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(C=Cc1cc(Cl)c2c(c1)OCO2)OCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C18H19ClF3NO4/c19-14-7-13(8-15-17(14)27-11-26-15)1-2-16(24)25-9-12-3-5-23(6-4-12)10-18(20,21)22/h1-2,7-8,12H,3-6,9-11H2
InChIKeyKWYYBJKEMRJLAO-UHFFFAOYSA-N
MW405.80 g/mol
LogP3.90
Rot. Bonds5

About [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate

[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 76854252) has the molecular formula C18H19ClF3NO4 and a molecular weight of 405.80 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID76854252
Molecular FormulaC18H19ClF3NO4
Molecular Weight405.80 g/mol
Exact Mass405.10
IUPAC Name[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(C=Cc1cc(Cl)c2c(c1)OCO2)OCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C18H19ClF3NO4/c19-14-7-13(8-15-17(14)27-11-26-15)1-2-16(24)25-9-12-3-5-23(6-4-12)10-18(20,21)22/h1-2,7-8,12H,3-6,9-11H2
InChIKeyKWYYBJKEMRJLAO-UHFFFAOYSA-N
XLogP3.90
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.80
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

oxan-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 76865635
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632924
phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660952
(3-methyloxetan-3-yl)methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 72684841
(3-fluorophenyl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661203
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632956
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661079
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 9063219
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8673995
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661143
pyridin-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 76865634
2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 72684849

Frequently Asked Questions

What is the IUPAC name of [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 76854252) is [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate is O=C(C=Cc1cc(Cl)c2c(c1)OCO2)OCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is KWYYBJKEMRJLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3NO4/c19-14-7-13(8-15-17(14)27-11-26-15)1-2-16(24)25-9-12-3-5-23(6-4-12)10-18(20,21)22/h1-2,7-8,12H,3-6,9-11H2.
What are the key properties of [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 405.80 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 76854252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).