5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine

C13H22F3NO — CID 65177475

IUPAC5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine
SMILESCC1(C)CC(CCCOCC(F)(F)F)=CC(N)C1
InChIInChI=1S/C13H22F3NO/c1-12(2)7-10(6-11(17)8-12)4-3-5-18-9-13(14,15)16/h6,11H,3-5,7-9,17H2,1-2H3
InChIKeyBAORIGNXEFTVIK-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.42
Rot. Bonds5

About 5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine

5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine (PubChem CID 65177475) has the molecular formula C13H22F3NO and a molecular weight of 265.32 g/mol. Its IUPAC name is 5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine.

Molecular Properties

Compound Name5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine
PubChem CID65177475
Molecular FormulaC13H22F3NO
Molecular Weight265.32 g/mol
Exact Mass265.17
IUPAC Name5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine
SMILESCC1(C)CC(CCCOCC(F)(F)F)=CC(N)C1
InChIInChI=1S/C13H22F3NO/c1-12(2)7-10(6-11(17)8-12)4-3-5-18-9-13(14,15)16/h6,11H,3-5,7-9,17H2,1-2H3
InChIKeyBAORIGNXEFTVIK-UHFFFAOYSA-N
XLogP3.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.42
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 5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine?
The IUPAC name of 5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine (CID 65177475) is 5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine.
What is the SMILES notation for 5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine?
The canonical SMILES for 5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine is CC1(C)CC(CCCOCC(F)(F)F)=CC(N)C1.
What is the InChIKey of 5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine?
The InChIKey is BAORIGNXEFTVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO/c1-12(2)7-10(6-11(17)8-12)4-3-5-18-9-13(14,15)16/h6,11H,3-5,7-9,17H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine?
5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine has a molecular weight of 265.32 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine is sourced from PubChem (CID 65177475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).