1-aminohexyl 2,2,2-trifluoroacetate

C8H14F3NO2 — CID 57067167

IUPAC1-aminohexyl 2,2,2-trifluoroacetate
SMILESCCCCCC(N)OC(=O)C(F)(F)F
InChIInChI=1S/C8H14F3NO2/c1-2-3-4-5-6(12)14-7(13)8(9,10)11/h6H,2-5,12H2,1H3
InChIKeyBVSKYTMTJOWWCU-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.96
Rot. Bonds5

About 1-aminohexyl 2,2,2-trifluoroacetate

1-aminohexyl 2,2,2-trifluoroacetate (PubChem CID 57067167) has the molecular formula C8H14F3NO2 and a molecular weight of 213.20 g/mol. Its IUPAC name is 1-aminohexyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-aminohexyl 2,2,2-trifluoroacetate
PubChem CID57067167
Molecular FormulaC8H14F3NO2
Molecular Weight213.20 g/mol
Exact Mass213.10
IUPAC Name1-aminohexyl 2,2,2-trifluoroacetate
SMILESCCCCCC(N)OC(=O)C(F)(F)F
InChIInChI=1S/C8H14F3NO2/c1-2-3-4-5-6(12)14-7(13)8(9,10)11/h6H,2-5,12H2,1H3
InChIKeyBVSKYTMTJOWWCU-UHFFFAOYSA-N
XLogP1.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminohexyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-aminohexyl 2,2,2-trifluoroacetate (CID 57067167) is 1-aminohexyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-aminohexyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-aminohexyl 2,2,2-trifluoroacetate is CCCCCC(N)OC(=O)C(F)(F)F.
What is the InChIKey of 1-aminohexyl 2,2,2-trifluoroacetate?
The InChIKey is BVSKYTMTJOWWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2/c1-2-3-4-5-6(12)14-7(13)8(9,10)11/h6H,2-5,12H2,1H3.
What are the key properties of 1-aminohexyl 2,2,2-trifluoroacetate?
1-aminohexyl 2,2,2-trifluoroacetate has a molecular weight of 213.20 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminohexyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 57067167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).