methyl 3-[5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate

C14H14F3NO3 — CID 77296121

IUPACmethyl 3-[5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate
SMILESCOC(=O)C=CC1COCC(c2cc(F)c(F)c(F)c2)N1
InChIInChI=1S/C14H14F3NO3/c1-20-13(19)3-2-9-6-21-7-12(18-9)8-4-10(15)14(17)11(16)5-8/h2-5,9,12,18H,6-7H2,1H3
InChIKeyAZCPAHLJODZUAZ-UHFFFAOYSA-N
MW301.26 g/mol
LogP1.86
Rot. Bonds3

About methyl 3-[5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate

methyl 3-[5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate (PubChem CID 77296121) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is methyl 3-[5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate
PubChem CID77296121
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Namemethyl 3-[5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate
SMILESCOC(=O)C=CC1COCC(c2cc(F)c(F)c(F)c2)N1
InChIInChI=1S/C14H14F3NO3/c1-20-13(19)3-2-9-6-21-7-12(18-9)8-4-10(15)14(17)11(16)5-8/h2-5,9,12,18H,6-7H2,1H3
InChIKeyAZCPAHLJODZUAZ-UHFFFAOYSA-N
XLogP1.86
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate?
The IUPAC name of methyl 3-[5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate (CID 77296121) is methyl 3-[5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate is COC(=O)C=CC1COCC(c2cc(F)c(F)c(F)c2)N1.
What is the InChIKey of methyl 3-[5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate?
The InChIKey is AZCPAHLJODZUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-20-13(19)3-2-9-6-21-7-12(18-9)8-4-10(15)14(17)11(16)5-8/h2-5,9,12,18H,6-7H2,1H3.
What are the key properties of methyl 3-[5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate?
methyl 3-[5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate has a molecular weight of 301.26 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(3,4,5-trifluorophenyl)morpholin-3-yl]prop-2-enoate is sourced from PubChem (CID 77296121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).