4-methyl-6-(3-methylbutyl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyran-2-one

C17H22F3NO4 — CID 170509014

IUPAC4-methyl-6-(3-methylbutyl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyran-2-one
SMILESCc1cc(CCC(C)C)oc(=O)c1C(=O)N1CCOC(C(F)(F)F)C1
InChIInChI=1S/C17H22F3NO4/c1-10(2)4-5-12-8-11(3)14(16(23)25-12)15(22)21-6-7-24-13(9-21)17(18,19)20/h8,10,13H,4-7,9H2,1-3H3
InChIKeyCUDRZECMRJBIKV-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.94
Rot. Bonds4

About 4-methyl-6-(3-methylbutyl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyran-2-one

4-methyl-6-(3-methylbutyl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyran-2-one (PubChem CID 170509014) has the molecular formula C17H22F3NO4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 4-methyl-6-(3-methylbutyl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyran-2-one.

Molecular Properties

Compound Name4-methyl-6-(3-methylbutyl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyran-2-one
PubChem CID170509014
Molecular FormulaC17H22F3NO4
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC Name4-methyl-6-(3-methylbutyl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyran-2-one
SMILESCc1cc(CCC(C)C)oc(=O)c1C(=O)N1CCOC(C(F)(F)F)C1
InChIInChI=1S/C17H22F3NO4/c1-10(2)4-5-12-8-11(3)14(16(23)25-12)15(22)21-6-7-24-13(9-21)17(18,19)20/h8,10,13H,4-7,9H2,1-3H3
InChIKeyCUDRZECMRJBIKV-UHFFFAOYSA-N
XLogP2.94
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(3-methylbutyl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyran-2-one?
The IUPAC name of 4-methyl-6-(3-methylbutyl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyran-2-one (CID 170509014) is 4-methyl-6-(3-methylbutyl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyran-2-one.
What is the SMILES notation for 4-methyl-6-(3-methylbutyl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyran-2-one?
The canonical SMILES for 4-methyl-6-(3-methylbutyl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyran-2-one is Cc1cc(CCC(C)C)oc(=O)c1C(=O)N1CCOC(C(F)(F)F)C1.
What is the InChIKey of 4-methyl-6-(3-methylbutyl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyran-2-one?
The InChIKey is CUDRZECMRJBIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO4/c1-10(2)4-5-12-8-11(3)14(16(23)25-12)15(22)21-6-7-24-13(9-21)17(18,19)20/h8,10,13H,4-7,9H2,1-3H3.
What are the key properties of 4-methyl-6-(3-methylbutyl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyran-2-one?
4-methyl-6-(3-methylbutyl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyran-2-one has a molecular weight of 361.36 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(3-methylbutyl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyran-2-one is sourced from PubChem (CID 170509014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).