2-[(1S,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]oxyacetic acid

C10H14F3NO4 — CID 167737621

IUPAC2-[(1S,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]oxyacetic acid
SMILESO=C(O)CO[C@H]1CCCC[C@@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C10H14F3NO4/c11-10(12,13)9(17)14-6-3-1-2-4-7(6)18-5-8(15)16/h6-7H,1-5H2,(H,14,17)(H,15,16)/t6-,7-/m0/s1
InChIKeyLNWUJXQGQQOJHT-BQBZGAKWSA-N
MW269.22 g/mol
LogP1.08
Rot. Bonds4

About 2-[(1S,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]oxyacetic acid

2-[(1S,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]oxyacetic acid (PubChem CID 167737621) has the molecular formula C10H14F3NO4 and a molecular weight of 269.22 g/mol. Its IUPAC name is 2-[(1S,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]oxyacetic acid.

Molecular Properties

Compound Name2-[(1S,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]oxyacetic acid
PubChem CID167737621
Molecular FormulaC10H14F3NO4
Molecular Weight269.22 g/mol
Exact Mass269.09
IUPAC Name2-[(1S,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]oxyacetic acid
SMILESO=C(O)CO[C@H]1CCCC[C@@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C10H14F3NO4/c11-10(12,13)9(17)14-6-3-1-2-4-7(6)18-5-8(15)16/h6-7H,1-5H2,(H,14,17)(H,15,16)/t6-,7-/m0/s1
InChIKeyLNWUJXQGQQOJHT-BQBZGAKWSA-N
XLogP1.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]oxyacetic acid?
The IUPAC name of 2-[(1S,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]oxyacetic acid (CID 167737621) is 2-[(1S,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]oxyacetic acid.
What is the SMILES notation for 2-[(1S,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]oxyacetic acid?
The canonical SMILES for 2-[(1S,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]oxyacetic acid is O=C(O)CO[C@H]1CCCC[C@@H]1NC(=O)C(F)(F)F.
What is the InChIKey of 2-[(1S,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]oxyacetic acid?
The InChIKey is LNWUJXQGQQOJHT-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H14F3NO4/c11-10(12,13)9(17)14-6-3-1-2-4-7(6)18-5-8(15)16/h6-7H,1-5H2,(H,14,17)(H,15,16)/t6-,7-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]oxyacetic acid?
2-[(1S,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]oxyacetic acid has a molecular weight of 269.22 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]oxyacetic acid is sourced from PubChem (CID 167737621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).