1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2,2,2-trifluoroethoxy)methanamine

C11H18F3NO — CID 103276998

IUPAC1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESCC1=CC(C)CC(CNOCC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO/c1-8-3-9(2)5-10(4-8)6-15-16-7-11(12,13)14/h3,8,10,15H,4-7H2,1-2H3
InChIKeyNJDJDTXLZFHZOG-UHFFFAOYSA-N
MW237.26 g/mol
LogP3.06
Rot. Bonds4

About 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2,2,2-trifluoroethoxy)methanamine

1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2,2,2-trifluoroethoxy)methanamine (PubChem CID 103276998) has the molecular formula C11H18F3NO and a molecular weight of 237.26 g/mol. Its IUPAC name is 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2,2,2-trifluoroethoxy)methanamine.

Molecular Properties

Compound Name1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2,2,2-trifluoroethoxy)methanamine
PubChem CID103276998
Molecular FormulaC11H18F3NO
Molecular Weight237.26 g/mol
Exact Mass237.13
IUPAC Name1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESCC1=CC(C)CC(CNOCC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO/c1-8-3-9(2)5-10(4-8)6-15-16-7-11(12,13)14/h3,8,10,15H,4-7H2,1-2H3
InChIKeyNJDJDTXLZFHZOG-UHFFFAOYSA-N
XLogP3.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2,2,2-trifluoroethoxy)methanamine?
The IUPAC name of 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2,2,2-trifluoroethoxy)methanamine (CID 103276998) is 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2,2,2-trifluoroethoxy)methanamine.
What is the SMILES notation for 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2,2,2-trifluoroethoxy)methanamine?
The canonical SMILES for 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2,2,2-trifluoroethoxy)methanamine is CC1=CC(C)CC(CNOCC(F)(F)F)C1.
What is the InChIKey of 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2,2,2-trifluoroethoxy)methanamine?
The InChIKey is NJDJDTXLZFHZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO/c1-8-3-9(2)5-10(4-8)6-15-16-7-11(12,13)14/h3,8,10,15H,4-7H2,1-2H3.
What are the key properties of 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2,2,2-trifluoroethoxy)methanamine?
1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2,2,2-trifluoroethoxy)methanamine has a molecular weight of 237.26 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2,2,2-trifluoroethoxy)methanamine is sourced from PubChem (CID 103276998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).