(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one

C16H17ClF3NO2 — CID 35019644

IUPAC(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one
SMILESCC1(C)CN(C(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)CCO1
InChIInChI=1S/C16H17ClF3NO2/c1-15(2)10-21(7-8-23-15)14(22)6-4-11-3-5-13(17)12(9-11)16(18,19)20/h3-6,9H,7-8,10H2,1-2H3/b6-4+
InChIKeyOTIDZULAHNCQNH-GQCTYLIASA-N
MW347.76 g/mol
LogP4.01
Rot. Bonds2

About (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one (PubChem CID 35019644) has the molecular formula C16H17ClF3NO2 and a molecular weight of 347.76 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one
PubChem CID35019644
Molecular FormulaC16H17ClF3NO2
Molecular Weight347.76 g/mol
Exact Mass347.09
IUPAC Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one
SMILESCC1(C)CN(C(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)CCO1
InChIInChI=1S/C16H17ClF3NO2/c1-15(2)10-21(7-8-23-15)14(22)6-4-11-3-5-13(17)12(9-11)16(18,19)20/h3-6,9H,7-8,10H2,1-2H3/b6-4+
InChIKeyOTIDZULAHNCQNH-GQCTYLIASA-N
XLogP4.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one (CID 35019644) is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one is CC1(C)CN(C(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)CCO1.
What is the InChIKey of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one?
The InChIKey is OTIDZULAHNCQNH-GQCTYLIASA-N. The full InChI is InChI=1S/C16H17ClF3NO2/c1-15(2)10-21(7-8-23-15)14(22)6-4-11-3-5-13(17)12(9-11)16(18,19)20/h3-6,9H,7-8,10H2,1-2H3/b6-4+.
What are the key properties of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one?
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one has a molecular weight of 347.76 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 35019644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).