tert-butyl (E)-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]prop-2-enoate

C18H22F3NO3 — CID 133053486

IUPACtert-butyl (E)-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C18H22F3NO3/c1-17(2,3)25-16(23)7-4-13-12-14(18(19,20)21)5-6-15(13)22-8-10-24-11-9-22/h4-7,12H,8-11H2,1-3H3/b7-4+
InChIKeyYRADNEXIVUHNAH-QPJJXVBHSA-N
MW357.37 g/mol
LogP3.90
Rot. Bonds3

About tert-butyl (E)-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]prop-2-enoate

tert-butyl (E)-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 133053486) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is tert-butyl (E)-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID133053486
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Nametert-butyl (E)-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C18H22F3NO3/c1-17(2,3)25-16(23)7-4-13-12-14(18(19,20)21)5-6-15(13)22-8-10-24-11-9-22/h4-7,12H,8-11H2,1-3H3/b7-4+
InChIKeyYRADNEXIVUHNAH-QPJJXVBHSA-N
XLogP3.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl (E)-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]prop-2-enoate (CID 133053486) is tert-butyl (E)-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of tert-butyl (E)-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is YRADNEXIVUHNAH-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-17(2,3)25-16(23)7-4-13-12-14(18(19,20)21)5-6-15(13)22-8-10-24-11-9-22/h4-7,12H,8-11H2,1-3H3/b7-4+.
What are the key properties of tert-butyl (E)-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]prop-2-enoate?
tert-butyl (E)-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 357.37 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 133053486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).