2-octoxy-N-(2,2,2-trifluoroethyl)propan-1-amine

C13H26F3NO — CID 62597969

IUPAC2-octoxy-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCCCCCCCCOC(C)CNCC(F)(F)F
InChIInChI=1S/C13H26F3NO/c1-3-4-5-6-7-8-9-18-12(2)10-17-11-13(14,15)16/h12,17H,3-11H2,1-2H3
InChIKeyNFAMRQQZZXMUIS-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.90
Rot. Bonds11

About 2-octoxy-N-(2,2,2-trifluoroethyl)propan-1-amine

2-octoxy-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 62597969) has the molecular formula C13H26F3NO and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-octoxy-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2-octoxy-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID62597969
Molecular FormulaC13H26F3NO
Molecular Weight269.35 g/mol
Exact Mass269.20
IUPAC Name2-octoxy-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCCCCCCCCOC(C)CNCC(F)(F)F
InChIInChI=1S/C13H26F3NO/c1-3-4-5-6-7-8-9-18-12(2)10-17-11-13(14,15)16/h12,17H,3-11H2,1-2H3
InChIKeyNFAMRQQZZXMUIS-UHFFFAOYSA-N
XLogP3.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-octoxy-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2-octoxy-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 62597969) is 2-octoxy-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2-octoxy-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2-octoxy-N-(2,2,2-trifluoroethyl)propan-1-amine is CCCCCCCCOC(C)CNCC(F)(F)F.
What is the InChIKey of 2-octoxy-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is NFAMRQQZZXMUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3NO/c1-3-4-5-6-7-8-9-18-12(2)10-17-11-13(14,15)16/h12,17H,3-11H2,1-2H3.
What are the key properties of 2-octoxy-N-(2,2,2-trifluoroethyl)propan-1-amine?
2-octoxy-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 269.35 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octoxy-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 62597969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).