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

C11H18F3NO — CID 65172107

IUPAC3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine
SMILESNC1C=C(CCCOCC(F)(F)F)CCC1
InChIInChI=1S/C11H18F3NO/c12-11(13,14)8-16-6-2-4-9-3-1-5-10(15)7-9/h7,10H,1-6,8,15H2
InChIKeyQSLULBDLCPJJRE-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.78
Rot. Bonds5

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

3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine (PubChem CID 65172107) has the molecular formula C11H18F3NO and a molecular weight of 237.26 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine
PubChem CID65172107
Molecular FormulaC11H18F3NO
Molecular Weight237.26 g/mol
Exact Mass237.13
IUPAC Name3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine
SMILESNC1C=C(CCCOCC(F)(F)F)CCC1
InChIInChI=1S/C11H18F3NO/c12-11(13,14)8-16-6-2-4-9-3-1-5-10(15)7-9/h7,10H,1-6,8,15H2
InChIKeyQSLULBDLCPJJRE-UHFFFAOYSA-N
XLogP2.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.78
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 3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine (CID 65172107) is 3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine is NC1C=C(CCCOCC(F)(F)F)CCC1.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine?
The InChIKey is QSLULBDLCPJJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO/c12-11(13,14)8-16-6-2-4-9-3-1-5-10(15)7-9/h7,10H,1-6,8,15H2.
What are the key properties of 3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine?
3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine has a molecular weight of 237.26 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-amine is sourced from PubChem (CID 65172107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).