3-octadecoxypropan-1-amine;2,2,2-trifluoroacetic acid

C23H46F3NO3 — CID 173340090

IUPAC3-octadecoxypropan-1-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCCCCCCCCCCOCCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C21H45NO.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;3-2(4,5)1(6)7/h2-22H2,1H3;(H,6,7)
InChIKeyXROAKZFYLCEQKV-UHFFFAOYSA-N
MW441.62 g/mol
LogP7.25
Rot. Bonds20

About 3-octadecoxypropan-1-amine;2,2,2-trifluoroacetic acid

3-octadecoxypropan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 173340090) has the molecular formula C23H46F3NO3 and a molecular weight of 441.62 g/mol. Its IUPAC name is 3-octadecoxypropan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-octadecoxypropan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID173340090
Molecular FormulaC23H46F3NO3
Molecular Weight441.62 g/mol
Exact Mass441.34
IUPAC Name3-octadecoxypropan-1-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCCCCCCCCCCOCCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C21H45NO.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;3-2(4,5)1(6)7/h2-22H2,1H3;(H,6,7)
InChIKeyXROAKZFYLCEQKV-UHFFFAOYSA-N
XLogP7.25
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 57.25
H-Bond Donors ≤ 52
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-octadecoxypropan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-octadecoxypropan-1-amine;2,2,2-trifluoroacetic acid (CID 173340090) is 3-octadecoxypropan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-octadecoxypropan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-octadecoxypropan-1-amine;2,2,2-trifluoroacetic acid is CCCCCCCCCCCCCCCCCCOCCCN.O=C(O)C(F)(F)F.
What is the InChIKey of 3-octadecoxypropan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XROAKZFYLCEQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NO.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;3-2(4,5)1(6)7/h2-22H2,1H3;(H,6,7).
What are the key properties of 3-octadecoxypropan-1-amine;2,2,2-trifluoroacetic acid?
3-octadecoxypropan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 441.62 g/mol, XLogP of 7.25, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecoxypropan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173340090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).