hept-1-en-3-one;4-[2-methyl-4-(trifluoromethyl)phenyl]morpholine

C19H26F3NO2 — CID 177034521

IUPAChept-1-en-3-one;4-[2-methyl-4-(trifluoromethyl)phenyl]morpholine
SMILESC=CC(=O)CCCC.Cc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C12H14F3NO.C7H12O/c1-9-8-10(12(13,14)15)2-3-11(9)16-4-6-17-7-5-16;1-3-5-6-7(8)4-2/h2-3,8H,4-7H2,1H3;4H,2-3,5-6H2,1H3
InChIKeyWXZBNCJKQUTGQI-UHFFFAOYSA-N
MW357.42 g/mol
LogP4.78
Rot. Bonds5

About hept-1-en-3-one;4-[2-methyl-4-(trifluoromethyl)phenyl]morpholine

hept-1-en-3-one;4-[2-methyl-4-(trifluoromethyl)phenyl]morpholine (PubChem CID 177034521) has the molecular formula C19H26F3NO2 and a molecular weight of 357.42 g/mol. Its IUPAC name is hept-1-en-3-one;4-[2-methyl-4-(trifluoromethyl)phenyl]morpholine.

Molecular Properties

Compound Namehept-1-en-3-one;4-[2-methyl-4-(trifluoromethyl)phenyl]morpholine
PubChem CID177034521
Molecular FormulaC19H26F3NO2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC Namehept-1-en-3-one;4-[2-methyl-4-(trifluoromethyl)phenyl]morpholine
SMILESC=CC(=O)CCCC.Cc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C12H14F3NO.C7H12O/c1-9-8-10(12(13,14)15)2-3-11(9)16-4-6-17-7-5-16;1-3-5-6-7(8)4-2/h2-3,8H,4-7H2,1H3;4H,2-3,5-6H2,1H3
InChIKeyWXZBNCJKQUTGQI-UHFFFAOYSA-N
XLogP4.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 hept-1-en-3-one;4-[2-methyl-4-(trifluoromethyl)phenyl]morpholine?
The IUPAC name of hept-1-en-3-one;4-[2-methyl-4-(trifluoromethyl)phenyl]morpholine (CID 177034521) is hept-1-en-3-one;4-[2-methyl-4-(trifluoromethyl)phenyl]morpholine.
What is the SMILES notation for hept-1-en-3-one;4-[2-methyl-4-(trifluoromethyl)phenyl]morpholine?
The canonical SMILES for hept-1-en-3-one;4-[2-methyl-4-(trifluoromethyl)phenyl]morpholine is C=CC(=O)CCCC.Cc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of hept-1-en-3-one;4-[2-methyl-4-(trifluoromethyl)phenyl]morpholine?
The InChIKey is WXZBNCJKQUTGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO.C7H12O/c1-9-8-10(12(13,14)15)2-3-11(9)16-4-6-17-7-5-16;1-3-5-6-7(8)4-2/h2-3,8H,4-7H2,1H3;4H,2-3,5-6H2,1H3.
What are the key properties of hept-1-en-3-one;4-[2-methyl-4-(trifluoromethyl)phenyl]morpholine?
hept-1-en-3-one;4-[2-methyl-4-(trifluoromethyl)phenyl]morpholine has a molecular weight of 357.42 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hept-1-en-3-one;4-[2-methyl-4-(trifluoromethyl)phenyl]morpholine is sourced from PubChem (CID 177034521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).