3-aminooctyl 2,2,2-trifluoroacetate

C10H18F3NO2 — CID 175545582

IUPAC3-aminooctyl 2,2,2-trifluoroacetate
SMILESCCCCCC(N)CCOC(=O)C(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-2-3-4-5-8(14)6-7-16-9(15)10(11,12)13/h8H,2-7,14H2,1H3
InChIKeyUTPPPVHHIIOKAD-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.39
Rot. Bonds7

About 3-aminooctyl 2,2,2-trifluoroacetate

3-aminooctyl 2,2,2-trifluoroacetate (PubChem CID 175545582) has the molecular formula C10H18F3NO2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 3-aminooctyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-aminooctyl 2,2,2-trifluoroacetate
PubChem CID175545582
Molecular FormulaC10H18F3NO2
Molecular Weight241.25 g/mol
Exact Mass241.13
IUPAC Name3-aminooctyl 2,2,2-trifluoroacetate
SMILESCCCCCC(N)CCOC(=O)C(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-2-3-4-5-8(14)6-7-16-9(15)10(11,12)13/h8H,2-7,14H2,1H3
InChIKeyUTPPPVHHIIOKAD-UHFFFAOYSA-N
XLogP2.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-aminooctyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-aminooctyl 2,2,2-trifluoroacetate (CID 175545582) is 3-aminooctyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-aminooctyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-aminooctyl 2,2,2-trifluoroacetate is CCCCCC(N)CCOC(=O)C(F)(F)F.
What is the InChIKey of 3-aminooctyl 2,2,2-trifluoroacetate?
The InChIKey is UTPPPVHHIIOKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2/c1-2-3-4-5-8(14)6-7-16-9(15)10(11,12)13/h8H,2-7,14H2,1H3.
What are the key properties of 3-aminooctyl 2,2,2-trifluoroacetate?
3-aminooctyl 2,2,2-trifluoroacetate has a molecular weight of 241.25 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminooctyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 175545582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).