(4-benzyl-6-methylcyclononyl)-[3-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]methanone

C31H41F3O — CID 142912219

IUPAC(4-benzyl-6-methylcyclononyl)-[3-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]methanone
SMILESCC1CCCC(C(=O)c2cc(C(F)(F)F)cc(C(C)(C)C(C)C)c2)CCC(Cc2ccccc2)C1
InChIInChI=1S/C31H41F3O/c1-21(2)30(4,5)27-18-26(19-28(20-27)31(32,33)34)29(35)25-13-9-10-22(3)16-24(14-15-25)17-23-11-7-6-8-12-23/h6-8,11-12,18-22,24-25H,9-10,13-17H2,1-5H3
InChIKeyUNRTUODOESIUPA-UHFFFAOYSA-N
MW486.66 g/mol
LogP9.29
Rot. Bonds6

About (4-benzyl-6-methylcyclononyl)-[3-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]methanone

(4-benzyl-6-methylcyclononyl)-[3-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]methanone (PubChem CID 142912219) has the molecular formula C31H41F3O and a molecular weight of 486.66 g/mol. Its IUPAC name is (4-benzyl-6-methylcyclononyl)-[3-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-benzyl-6-methylcyclononyl)-[3-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]methanone
PubChem CID142912219
Molecular FormulaC31H41F3O
Molecular Weight486.66 g/mol
Exact Mass486.31
IUPAC Name(4-benzyl-6-methylcyclononyl)-[3-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]methanone
SMILESCC1CCCC(C(=O)c2cc(C(F)(F)F)cc(C(C)(C)C(C)C)c2)CCC(Cc2ccccc2)C1
InChIInChI=1S/C31H41F3O/c1-21(2)30(4,5)27-18-26(19-28(20-27)31(32,33)34)29(35)25-13-9-10-22(3)16-24(14-15-25)17-23-11-7-6-8-12-23/h6-8,11-12,18-22,24-25H,9-10,13-17H2,1-5H3
InChIKeyUNRTUODOESIUPA-UHFFFAOYSA-N
XLogP9.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4-benzyl-6-methylcyclononyl)-[3-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (4-benzyl-6-methylcyclononyl)-[3-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]methanone (CID 142912219) is (4-benzyl-6-methylcyclononyl)-[3-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (4-benzyl-6-methylcyclononyl)-[3-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (4-benzyl-6-methylcyclononyl)-[3-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]methanone is CC1CCCC(C(=O)c2cc(C(F)(F)F)cc(C(C)(C)C(C)C)c2)CCC(Cc2ccccc2)C1.
What is the InChIKey of (4-benzyl-6-methylcyclononyl)-[3-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is UNRTUODOESIUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3O/c1-21(2)30(4,5)27-18-26(19-28(20-27)31(32,33)34)29(35)25-13-9-10-22(3)16-24(14-15-25)17-23-11-7-6-8-12-23/h6-8,11-12,18-22,24-25H,9-10,13-17H2,1-5H3.
What are the key properties of (4-benzyl-6-methylcyclononyl)-[3-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]methanone?
(4-benzyl-6-methylcyclononyl)-[3-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 486.66 g/mol, XLogP of 9.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-6-methylcyclononyl)-[3-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 142912219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).