3-[[5-(4-fluoro-2-methylphenyl)oxan-3-yl]methyl-methylamino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

C28H29F7N2O3 — CID 143245915

About 3-[[5-(4-fluoro-2-methylphenyl)oxan-3-yl]methyl-methylamino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

3-[[5-(4-fluoro-2-methylphenyl)oxan-3-yl]methyl-methylamino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 143245915) has the molecular formula C28H29F7N2O3 and a molecular weight of 574.54 g/mol. Its IUPAC name is 3-[[5-(4-fluoro-2-methylphenyl)oxan-3-yl]methyl-methylamino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: 3-[[5-(4-fluoro-2-methylphenyl)oxan-3-yl]methyl-methylamino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
• PubChem CID: 143245915
• Molecular Formula: C28H29F7N2O3
• Molecular Weight: 574.54 g/mol
• Exact Mass: 574.21
• IUPAC Name: 3-[[5-(4-fluoro-2-methylphenyl)oxan-3-yl]methyl-methylamino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
• SMILES: Cc1cc(F)ccc1C1COCC(CN(C)C2=CC(=O)CC2)C1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C19H24FNO2.C9H5F6NO/c1-13-7-16(20)3-6-19(13)15-8-14(11-23-12-15)10-21(2)17-4-5-18(22)9-17;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15/h3,6-7,9,14-15H,4-5,8,10-12H2,1-2H3;1-3H,4H2
• InChIKey: PZIJJFFZHFVSAZ-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 58.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.54
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluoro-2-methylphenyl)oxan-3-yl]methyl-methylamino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?

The IUPAC name of 3-[[5-(4-fluoro-2-methylphenyl)oxan-3-yl]methyl-methylamino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (CID 143245915) is 3-[[5-(4-fluoro-2-methylphenyl)oxan-3-yl]methyl-methylamino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.

What is the SMILES notation for 3-[[5-(4-fluoro-2-methylphenyl)oxan-3-yl]methyl-methylamino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?

The canonical SMILES for 3-[[5-(4-fluoro-2-methylphenyl)oxan-3-yl]methyl-methylamino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is Cc1cc(F)ccc1C1COCC(CN(C)C2=CC(=O)CC2)C1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[[5-(4-fluoro-2-methylphenyl)oxan-3-yl]methyl-methylamino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?

The InChIKey is PZIJJFFZHFVSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO2.C9H5F6NO/c1-13-7-16(20)3-6-19(13)15-8-14(11-23-12-15)10-21(2)17-4-5-18(22)9-17;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15/h3,6-7,9,14-15H,4-5,8,10-12H2,1-2H3;1-3H,4H2.

What are the key properties of 3-[[5-(4-fluoro-2-methylphenyl)oxan-3-yl]methyl-methylamino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?

3-[[5-(4-fluoro-2-methylphenyl)oxan-3-yl]methyl-methylamino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 574.54 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(4-fluoro-2-methylphenyl)oxan-3-yl]methyl-methylamino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 143245915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).