6-aminohexanoic acid;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

C14H25F3N2O5 — CID 161037108

IUPAC6-aminohexanoic acid;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESNCCCCCC(=O)O.O=C(O)CCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3.C6H13NO2/c9-8(10,11)7(15)12-5-3-1-2-4-6(13)14;7-5-3-1-2-4-6(8)9/h1-5H2,(H,12,15)(H,13,14);1-5,7H2,(H,8,9)
InChIKeyUAJWSQROHRAZPN-UHFFFAOYSA-N
MW358.36 g/mol
LogP1.90
Rot. Bonds11

About 6-aminohexanoic acid;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

6-aminohexanoic acid;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (PubChem CID 161037108) has the molecular formula C14H25F3N2O5 and a molecular weight of 358.36 g/mol. Its IUPAC name is 6-aminohexanoic acid;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-aminohexanoic acid;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
PubChem CID161037108
Molecular FormulaC14H25F3N2O5
Molecular Weight358.36 g/mol
Exact Mass358.17
IUPAC Name6-aminohexanoic acid;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESNCCCCCC(=O)O.O=C(O)CCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3.C6H13NO2/c9-8(10,11)7(15)12-5-3-1-2-4-6(13)14;7-5-3-1-2-4-6(8)9/h1-5H2,(H,12,15)(H,13,14);1-5,7H2,(H,8,9)
InChIKeyUAJWSQROHRAZPN-UHFFFAOYSA-N
XLogP1.90
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 6-aminohexanoic acid;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The IUPAC name of 6-aminohexanoic acid;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (CID 161037108) is 6-aminohexanoic acid;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.
What is the SMILES notation for 6-aminohexanoic acid;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The canonical SMILES for 6-aminohexanoic acid;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is NCCCCCC(=O)O.O=C(O)CCCCCNC(=O)C(F)(F)F.
What is the InChIKey of 6-aminohexanoic acid;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The InChIKey is UAJWSQROHRAZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3.C6H13NO2/c9-8(10,11)7(15)12-5-3-1-2-4-6(13)14;7-5-3-1-2-4-6(8)9/h1-5H2,(H,12,15)(H,13,14);1-5,7H2,(H,8,9).
What are the key properties of 6-aminohexanoic acid;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
6-aminohexanoic acid;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid has a molecular weight of 358.36 g/mol, XLogP of 1.90, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminohexanoic acid;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is sourced from PubChem (CID 161037108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).