3-(dimethylamino)cyclopent-2-en-1-one;(3R)-3-(4-fluorophenyl)oxane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

C27H29F7N2O3 — CID 143245919

IUPAC3-(dimethylamino)cyclopent-2-en-1-one;(3R)-3-(4-fluorophenyl)oxane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCN(C)C1=CC(=O)CC1.Fc1ccc([C@H]2CCCOC2)cc1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H13FO.C9H5F6NO.C7H11NO/c12-11-5-3-9(4-6-11)10-2-1-7-13-8-10;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15;1-8(2)6-3-4-7(9)5-6/h3-6,10H,1-2,7-8H2;1-3H,4H2;5H,3-4H2,1-2H3/t10-;;/m0../s1
InChIKeyJAHYMDBDWBMLJY-XRIOVQLTSA-N
MW562.53 g/mol
LogP7.51
Rot. Bonds4

About 3-(dimethylamino)cyclopent-2-en-1-one;(3R)-3-(4-fluorophenyl)oxane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

3-(dimethylamino)cyclopent-2-en-1-one;(3R)-3-(4-fluorophenyl)oxane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 143245919) has the molecular formula C27H29F7N2O3 and a molecular weight of 562.53 g/mol. Its IUPAC name is 3-(dimethylamino)cyclopent-2-en-1-one;(3R)-3-(4-fluorophenyl)oxane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name3-(dimethylamino)cyclopent-2-en-1-one;(3R)-3-(4-fluorophenyl)oxane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID143245919
Molecular FormulaC27H29F7N2O3
Molecular Weight562.53 g/mol
Exact Mass562.21
IUPAC Name3-(dimethylamino)cyclopent-2-en-1-one;(3R)-3-(4-fluorophenyl)oxane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCN(C)C1=CC(=O)CC1.Fc1ccc([C@H]2CCCOC2)cc1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H13FO.C9H5F6NO.C7H11NO/c12-11-5-3-9(4-6-11)10-2-1-7-13-8-10;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15;1-8(2)6-3-4-7(9)5-6/h3-6,10H,1-2,7-8H2;1-3H,4H2;5H,3-4H2,1-2H3/t10-;;/m0../s1
InChIKeyJAHYMDBDWBMLJY-XRIOVQLTSA-N
XLogP7.51
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.53
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(dimethylamino)cyclopent-2-en-1-one;1-methyl-2-[(1R)-3-methylcyclohexyl]benzene;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143085502
(E)-5-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methyl-methylamino]hept-4-en-3-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143085506
ethane;3-[2-[(3R)-3-(4-fluorophenyl)cyclohexyl]ethyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143085519
1-[5-(4-fluorophenyl)oxan-3-yl]-N,N-dimethylmethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143245878
1-[(3R)-5-(4-fluorophenyl)oxan-3-yl]-N,N-dimethylmethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143245880
3-[Methyl-[(5-phenyloxan-3-yl)methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143245893
3-[[5-(4-Fluorophenyl)oxan-3-yl]methyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143245895
3-[[5-(4-Fluorophenyl)oxan-3-yl]methyl-methylamino]-4-hydroxycyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143245902
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
3-[[5-(4-Fluorophenyl)oxan-3-yl]methyl-methylamino]-5-hydroxycyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143245917
3-[methyl-[[(3S)-5-(2-methylphenyl)oxan-3-yl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143245924
ethane;3-[methyl-[[(1S,3R)-2-methyl-3-phenylcyclohexyl]methyl]amino]cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143439065

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)cyclopent-2-en-1-one;(3R)-3-(4-fluorophenyl)oxane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 3-(dimethylamino)cyclopent-2-en-1-one;(3R)-3-(4-fluorophenyl)oxane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (CID 143245919) is 3-(dimethylamino)cyclopent-2-en-1-one;(3R)-3-(4-fluorophenyl)oxane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 3-(dimethylamino)cyclopent-2-en-1-one;(3R)-3-(4-fluorophenyl)oxane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 3-(dimethylamino)cyclopent-2-en-1-one;(3R)-3-(4-fluorophenyl)oxane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is CN(C)C1=CC(=O)CC1.Fc1ccc([C@H]2CCCOC2)cc1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(dimethylamino)cyclopent-2-en-1-one;(3R)-3-(4-fluorophenyl)oxane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is JAHYMDBDWBMLJY-XRIOVQLTSA-N. The full InChI is InChI=1S/C11H13FO.C9H5F6NO.C7H11NO/c12-11-5-3-9(4-6-11)10-2-1-7-13-8-10;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15;1-8(2)6-3-4-7(9)5-6/h3-6,10H,1-2,7-8H2;1-3H,4H2;5H,3-4H2,1-2H3/t10-;;/m0../s1.
What are the key properties of 3-(dimethylamino)cyclopent-2-en-1-one;(3R)-3-(4-fluorophenyl)oxane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
3-(dimethylamino)cyclopent-2-en-1-one;(3R)-3-(4-fluorophenyl)oxane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 562.53 g/mol, XLogP of 7.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)cyclopent-2-en-1-one;(3R)-3-(4-fluorophenyl)oxane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 143245919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).