cyclohexylbenzene;3-(dimethylamino)cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

C28H32F6N2O2 — CID 143439100

IUPACcyclohexylbenzene;3-(dimethylamino)cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCN(C)C1=CC(=O)CC1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C12H16.C9H5F6NO.C7H11NO/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;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/h1,3-4,7-8,12H,2,5-6,9-10H2;1-3H,4H2;5H,3-4H2,1-2H3
InChIKeyNHLYPQPSWYQPLT-UHFFFAOYSA-N
MW542.56 g/mol
LogP8.52
Rot. Bonds4

About cyclohexylbenzene;3-(dimethylamino)cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

cyclohexylbenzene;3-(dimethylamino)cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 143439100) has the molecular formula C28H32F6N2O2 and a molecular weight of 542.56 g/mol. Its IUPAC name is cyclohexylbenzene;3-(dimethylamino)cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Namecyclohexylbenzene;3-(dimethylamino)cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID143439100
Molecular FormulaC28H32F6N2O2
Molecular Weight542.56 g/mol
Exact Mass542.24
IUPAC Namecyclohexylbenzene;3-(dimethylamino)cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCN(C)C1=CC(=O)CC1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C12H16.C9H5F6NO.C7H11NO/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;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/h1,3-4,7-8,12H,2,5-6,9-10H2;1-3H,4H2;5H,3-4H2,1-2H3
InChIKeyNHLYPQPSWYQPLT-UHFFFAOYSA-N
XLogP8.52
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexylbenzene;3-(dimethylamino)cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of cyclohexylbenzene;3-(dimethylamino)cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (CID 143439100) is cyclohexylbenzene;3-(dimethylamino)cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for cyclohexylbenzene;3-(dimethylamino)cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for cyclohexylbenzene;3-(dimethylamino)cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is CN(C)C1=CC(=O)CC1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.c1ccc(C2CCCCC2)cc1.
What is the InChIKey of cyclohexylbenzene;3-(dimethylamino)cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is NHLYPQPSWYQPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16.C9H5F6NO.C7H11NO/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;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/h1,3-4,7-8,12H,2,5-6,9-10H2;1-3H,4H2;5H,3-4H2,1-2H3.
What are the key properties of cyclohexylbenzene;3-(dimethylamino)cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
cyclohexylbenzene;3-(dimethylamino)cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 542.56 g/mol, XLogP of 8.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylbenzene;3-(dimethylamino)cyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 143439100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).