3-amino-5,5-dimethyl-2-(2,2,2-trifluoroethanimidoyl)cyclohex-2-en-1-one

C10H13F3N2O — CID 130215816

IUPAC3-amino-5,5-dimethyl-2-(2,2,2-trifluoroethanimidoyl)cyclohex-2-en-1-one
SMILES[H]/N=C(/C1=C(N)CC(C)(C)CC1=O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O/c1-9(2)3-5(14)7(6(16)4-9)8(15)10(11,12)13/h15H,3-4,14H2,1-2H3/b15-8-
InChIKeyPDMFUOWHNKSWBN-NVNXTCNLSA-N
MW234.22 g/mol
LogP2.17
Rot. Bonds1

About 3-amino-5,5-dimethyl-2-(2,2,2-trifluoroethanimidoyl)cyclohex-2-en-1-one

3-amino-5,5-dimethyl-2-(2,2,2-trifluoroethanimidoyl)cyclohex-2-en-1-one (PubChem CID 130215816) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is 3-amino-5,5-dimethyl-2-(2,2,2-trifluoroethanimidoyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-amino-5,5-dimethyl-2-(2,2,2-trifluoroethanimidoyl)cyclohex-2-en-1-one
PubChem CID130215816
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC Name3-amino-5,5-dimethyl-2-(2,2,2-trifluoroethanimidoyl)cyclohex-2-en-1-one
SMILES[H]/N=C(/C1=C(N)CC(C)(C)CC1=O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O/c1-9(2)3-5(14)7(6(16)4-9)8(15)10(11,12)13/h15H,3-4,14H2,1-2H3/b15-8-
InChIKeyPDMFUOWHNKSWBN-NVNXTCNLSA-N
XLogP2.17
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5,5-dimethyl-2-(2,2,2-trifluoroethanimidoyl)cyclohex-2-en-1-one?
The IUPAC name of 3-amino-5,5-dimethyl-2-(2,2,2-trifluoroethanimidoyl)cyclohex-2-en-1-one (CID 130215816) is 3-amino-5,5-dimethyl-2-(2,2,2-trifluoroethanimidoyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-amino-5,5-dimethyl-2-(2,2,2-trifluoroethanimidoyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-amino-5,5-dimethyl-2-(2,2,2-trifluoroethanimidoyl)cyclohex-2-en-1-one is [H]/N=C(/C1=C(N)CC(C)(C)CC1=O)C(F)(F)F.
What is the InChIKey of 3-amino-5,5-dimethyl-2-(2,2,2-trifluoroethanimidoyl)cyclohex-2-en-1-one?
The InChIKey is PDMFUOWHNKSWBN-NVNXTCNLSA-N. The full InChI is InChI=1S/C10H13F3N2O/c1-9(2)3-5(14)7(6(16)4-9)8(15)10(11,12)13/h15H,3-4,14H2,1-2H3/b15-8-.
What are the key properties of 3-amino-5,5-dimethyl-2-(2,2,2-trifluoroethanimidoyl)cyclohex-2-en-1-one?
3-amino-5,5-dimethyl-2-(2,2,2-trifluoroethanimidoyl)cyclohex-2-en-1-one has a molecular weight of 234.22 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5,5-dimethyl-2-(2,2,2-trifluoroethanimidoyl)cyclohex-2-en-1-one is sourced from PubChem (CID 130215816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).