6-(2,2,2-trifluoroethoxycarbonylamino)hexanoic acid

C9H14F3NO4 — CID 61170787

IUPAC6-(2,2,2-trifluoroethoxycarbonylamino)hexanoic acid
SMILESO=C(O)CCCCCNC(=O)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c10-9(11,12)6-17-8(16)13-5-3-1-2-4-7(14)15/h1-6H2,(H,13,16)(H,14,15)
InChIKeySWFSVEBYZFIYLC-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.92
Rot. Bonds7

About 6-(2,2,2-trifluoroethoxycarbonylamino)hexanoic acid

6-(2,2,2-trifluoroethoxycarbonylamino)hexanoic acid (PubChem CID 61170787) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 6-(2,2,2-trifluoroethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name6-(2,2,2-trifluoroethoxycarbonylamino)hexanoic acid
PubChem CID61170787
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name6-(2,2,2-trifluoroethoxycarbonylamino)hexanoic acid
SMILESO=C(O)CCCCCNC(=O)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c10-9(11,12)6-17-8(16)13-5-3-1-2-4-7(14)15/h1-6H2,(H,13,16)(H,14,15)
InChIKeySWFSVEBYZFIYLC-UHFFFAOYSA-N
XLogP1.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.92
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 6-(2,2,2-trifluoroethoxycarbonylamino)hexanoic acid?
The IUPAC name of 6-(2,2,2-trifluoroethoxycarbonylamino)hexanoic acid (CID 61170787) is 6-(2,2,2-trifluoroethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for 6-(2,2,2-trifluoroethoxycarbonylamino)hexanoic acid?
The canonical SMILES for 6-(2,2,2-trifluoroethoxycarbonylamino)hexanoic acid is O=C(O)CCCCCNC(=O)OCC(F)(F)F.
What is the InChIKey of 6-(2,2,2-trifluoroethoxycarbonylamino)hexanoic acid?
The InChIKey is SWFSVEBYZFIYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c10-9(11,12)6-17-8(16)13-5-3-1-2-4-7(14)15/h1-6H2,(H,13,16)(H,14,15).
What are the key properties of 6-(2,2,2-trifluoroethoxycarbonylamino)hexanoic acid?
6-(2,2,2-trifluoroethoxycarbonylamino)hexanoic acid has a molecular weight of 257.21 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,2-trifluoroethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 61170787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).