N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

C13H22F3NO — CID 103276798

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCC1=CC(C)CC(CNCCOCC(F)(F)F)C1
InChIInChI=1S/C13H22F3NO/c1-10-5-11(2)7-12(6-10)8-17-3-4-18-9-13(14,15)16/h5,10,12,17H,3-4,6-9H2,1-2H3
InChIKeyIKJGNSRCSQVMPM-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.15
Rot. Bonds6

About N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 103276798) has the molecular formula C13H22F3NO and a molecular weight of 265.32 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID103276798
Molecular FormulaC13H22F3NO
Molecular Weight265.32 g/mol
Exact Mass265.17
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCC1=CC(C)CC(CNCCOCC(F)(F)F)C1
InChIInChI=1S/C13H22F3NO/c1-10-5-11(2)7-12(6-10)8-17-3-4-18-9-13(14,15)16/h5,10,12,17H,3-4,6-9H2,1-2H3
InChIKeyIKJGNSRCSQVMPM-UHFFFAOYSA-N
XLogP3.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.15
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 103276798) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is CC1=CC(C)CC(CNCCOCC(F)(F)F)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is IKJGNSRCSQVMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO/c1-10-5-11(2)7-12(6-10)8-17-3-4-18-9-13(14,15)16/h5,10,12,17H,3-4,6-9H2,1-2H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 265.32 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 103276798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).