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

C15H29F3N2O6 — CID 160995922

IUPAC6-aminohexanoic acid;methanol;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESCO.NCCCCCC(=O)O.O=C(O)CCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3.C6H13NO2.CH4O/c9-8(10,11)7(15)12-5-3-1-2-4-6(13)14;7-5-3-1-2-4-6(8)9;1-2/h1-5H2,(H,12,15)(H,13,14);1-5,7H2,(H,8,9);2H,1H3
InChIKeyTVFYJNHVFBXOKZ-UHFFFAOYSA-N
MW390.40 g/mol
LogP1.51
Rot. Bonds11

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

6-aminohexanoic acid;methanol;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (PubChem CID 160995922) has the molecular formula C15H29F3N2O6 and a molecular weight of 390.40 g/mol. Its IUPAC name is 6-aminohexanoic acid;methanol;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-aminohexanoic acid;methanol;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
PubChem CID160995922
Molecular FormulaC15H29F3N2O6
Molecular Weight390.40 g/mol
Exact Mass390.20
IUPAC Name6-aminohexanoic acid;methanol;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESCO.NCCCCCC(=O)O.O=C(O)CCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3.C6H13NO2.CH4O/c9-8(10,11)7(15)12-5-3-1-2-4-6(13)14;7-5-3-1-2-4-6(8)9;1-2/h1-5H2,(H,12,15)(H,13,14);1-5,7H2,(H,8,9);2H,1H3
InChIKeyTVFYJNHVFBXOKZ-UHFFFAOYSA-N
XLogP1.51
TPSA149.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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;methanol;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The IUPAC name of 6-aminohexanoic acid;methanol;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (CID 160995922) is 6-aminohexanoic acid;methanol;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.
What is the SMILES notation for 6-aminohexanoic acid;methanol;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The canonical SMILES for 6-aminohexanoic acid;methanol;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is CO.NCCCCCC(=O)O.O=C(O)CCCCCNC(=O)C(F)(F)F.
What is the InChIKey of 6-aminohexanoic acid;methanol;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The InChIKey is TVFYJNHVFBXOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3.C6H13NO2.CH4O/c9-8(10,11)7(15)12-5-3-1-2-4-6(13)14;7-5-3-1-2-4-6(8)9;1-2/h1-5H2,(H,12,15)(H,13,14);1-5,7H2,(H,8,9);2H,1H3.
What are the key properties of 6-aminohexanoic acid;methanol;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
6-aminohexanoic acid;methanol;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid has a molecular weight of 390.40 g/mol, XLogP of 1.51, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminohexanoic acid;methanol;6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is sourced from PubChem (CID 160995922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).