5-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid

C22H30F3N3O3 — CID 67305512

IUPAC5-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1CC(c2ccc(N)c(C3=CCC(C)(C)CC3)c2)CN(C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N3O.C2HF3O2/c1-20(2)9-7-14(8-10-20)17-11-15(5-6-18(17)21)16-12-22(3)19(24)23(4)13-16;3-2(4,5)1(6)7/h5-7,11,16H,8-10,12-13,21H2,1-4H3;(H,6,7)
InChIKeyPCMZWSRUNUOLDK-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.58
Rot. Bonds2

About 5-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid

5-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 67305512) has the molecular formula C22H30F3N3O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 5-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
PubChem CID67305512
Molecular FormulaC22H30F3N3O3
Molecular Weight441.49 g/mol
Exact Mass441.22
IUPAC Name5-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1CC(c2ccc(N)c(C3=CCC(C)(C)CC3)c2)CN(C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N3O.C2HF3O2/c1-20(2)9-7-14(8-10-20)17-11-15(5-6-18(17)21)16-12-22(3)19(24)23(4)13-16;3-2(4,5)1(6)7/h5-7,11,16H,8-10,12-13,21H2,1-4H3;(H,6,7)
InChIKeyPCMZWSRUNUOLDK-UHFFFAOYSA-N
XLogP4.58
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid (CID 67305512) is 5-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid is CN1CC(c2ccc(N)c(C3=CCC(C)(C)CC3)c2)CN(C)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is PCMZWSRUNUOLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O.C2HF3O2/c1-20(2)9-7-14(8-10-20)17-11-15(5-6-18(17)21)16-12-22(3)19(24)23(4)13-16;3-2(4,5)1(6)7/h5-7,11,16H,8-10,12-13,21H2,1-4H3;(H,6,7).
What are the key properties of 5-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?
5-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 441.49 g/mol, XLogP of 4.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67305512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).