1-[(2S,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]prop-2-en-1-one

C9H12F3NO2 — CID 176677064

IUPAC1-[(2S,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)O[C@@H](C(F)(F)F)C1
InChIInChI=1S/C9H12F3NO2/c1-3-8(14)13-4-6(2)15-7(5-13)9(10,11)12/h3,6-7H,1,4-5H2,2H3/t6-,7+/m0/s1
InChIKeyCHJONLGAAZQSSF-NKWVEPMBSA-N
MW223.19 g/mol
LogP1.35
Rot. Bonds1

About 1-[(2S,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]prop-2-en-1-one

1-[(2S,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]prop-2-en-1-one (PubChem CID 176677064) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is 1-[(2S,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]prop-2-en-1-one
PubChem CID176677064
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Name1-[(2S,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)O[C@@H](C(F)(F)F)C1
InChIInChI=1S/C9H12F3NO2/c1-3-8(14)13-4-6(2)15-7(5-13)9(10,11)12/h3,6-7H,1,4-5H2,2H3/t6-,7+/m0/s1
InChIKeyCHJONLGAAZQSSF-NKWVEPMBSA-N
XLogP1.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 51.35
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 1-[(2S,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]prop-2-en-1-one (CID 176677064) is 1-[(2S,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)O[C@@H](C(F)(F)F)C1.
What is the InChIKey of 1-[(2S,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]prop-2-en-1-one?
The InChIKey is CHJONLGAAZQSSF-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H12F3NO2/c1-3-8(14)13-4-6(2)15-7(5-13)9(10,11)12/h3,6-7H,1,4-5H2,2H3/t6-,7+/m0/s1.
What are the key properties of 1-[(2S,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]prop-2-en-1-one?
1-[(2S,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]prop-2-en-1-one has a molecular weight of 223.19 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 176677064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).