6-(3,3,3-trifluoropropanoylamino)hexanoic acid

C9H14F3NO3 — CID 16789621

IUPAC6-(3,3,3-trifluoropropanoylamino)hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CC(F)(F)F
InChIInChI=1S/C9H14F3NO3/c10-9(11,12)6-7(14)13-5-3-1-2-4-8(15)16/h1-6H2,(H,13,14)(H,15,16)
InChIKeyIWBXLQHQOYZKSW-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.70
Rot. Bonds7

About 6-(3,3,3-trifluoropropanoylamino)hexanoic acid

6-(3,3,3-trifluoropropanoylamino)hexanoic acid (PubChem CID 16789621) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 6-(3,3,3-trifluoropropanoylamino)hexanoic acid.

Molecular Properties

Compound Name6-(3,3,3-trifluoropropanoylamino)hexanoic acid
PubChem CID16789621
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name6-(3,3,3-trifluoropropanoylamino)hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CC(F)(F)F
InChIInChI=1S/C9H14F3NO3/c10-9(11,12)6-7(14)13-5-3-1-2-4-8(15)16/h1-6H2,(H,13,14)(H,15,16)
InChIKeyIWBXLQHQOYZKSW-UHFFFAOYSA-N
XLogP1.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3,3,3-trifluoropropanoylamino)hexanoic acid?
The IUPAC name of 6-(3,3,3-trifluoropropanoylamino)hexanoic acid (CID 16789621) is 6-(3,3,3-trifluoropropanoylamino)hexanoic acid.
What is the SMILES notation for 6-(3,3,3-trifluoropropanoylamino)hexanoic acid?
The canonical SMILES for 6-(3,3,3-trifluoropropanoylamino)hexanoic acid is O=C(O)CCCCCNC(=O)CC(F)(F)F.
What is the InChIKey of 6-(3,3,3-trifluoropropanoylamino)hexanoic acid?
The InChIKey is IWBXLQHQOYZKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c10-9(11,12)6-7(14)13-5-3-1-2-4-8(15)16/h1-6H2,(H,13,14)(H,15,16).
What are the key properties of 6-(3,3,3-trifluoropropanoylamino)hexanoic acid?
6-(3,3,3-trifluoropropanoylamino)hexanoic acid has a molecular weight of 241.21 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3,3-trifluoropropanoylamino)hexanoic acid is sourced from PubChem (CID 16789621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).