[(2S)-1,1,1-trifluoropropan-2-yl] ethanimidate

C5H8F3NO — CID 167304397

IUPAC[(2S)-1,1,1-trifluoropropan-2-yl] ethanimidate
SMILES[H]/N=C(\C)O[C@@H](C)C(F)(F)F
InChIInChI=1S/C5H8F3NO/c1-3(5(6,7)8)10-4(2)9/h3,9H,1-2H3/b9-4+/t3-/m0/s1
InChIKeyYGZDUKHWCKVHBR-SKYAAQEBSA-N
MW155.12 g/mol
LogP1.95
Rot. Bonds1

About [(2S)-1,1,1-trifluoropropan-2-yl] ethanimidate

[(2S)-1,1,1-trifluoropropan-2-yl] ethanimidate (PubChem CID 167304397) has the molecular formula C5H8F3NO and a molecular weight of 155.12 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluoropropan-2-yl] ethanimidate.

Molecular Properties

Compound Name[(2S)-1,1,1-trifluoropropan-2-yl] ethanimidate
PubChem CID167304397
Molecular FormulaC5H8F3NO
Molecular Weight155.12 g/mol
Exact Mass155.06
IUPAC Name[(2S)-1,1,1-trifluoropropan-2-yl] ethanimidate
SMILES[H]/N=C(\C)O[C@@H](C)C(F)(F)F
InChIInChI=1S/C5H8F3NO/c1-3(5(6,7)8)10-4(2)9/h3,9H,1-2H3/b9-4+/t3-/m0/s1
InChIKeyYGZDUKHWCKVHBR-SKYAAQEBSA-N
XLogP1.95
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.12
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1,1-trifluoropropan-2-yl] ethanimidate?
The IUPAC name of [(2S)-1,1,1-trifluoropropan-2-yl] ethanimidate (CID 167304397) is [(2S)-1,1,1-trifluoropropan-2-yl] ethanimidate.
What is the SMILES notation for [(2S)-1,1,1-trifluoropropan-2-yl] ethanimidate?
The canonical SMILES for [(2S)-1,1,1-trifluoropropan-2-yl] ethanimidate is [H]/N=C(\C)O[C@@H](C)C(F)(F)F.
What is the InChIKey of [(2S)-1,1,1-trifluoropropan-2-yl] ethanimidate?
The InChIKey is YGZDUKHWCKVHBR-SKYAAQEBSA-N. The full InChI is InChI=1S/C5H8F3NO/c1-3(5(6,7)8)10-4(2)9/h3,9H,1-2H3/b9-4+/t3-/m0/s1.
What are the key properties of [(2S)-1,1,1-trifluoropropan-2-yl] ethanimidate?
[(2S)-1,1,1-trifluoropropan-2-yl] ethanimidate has a molecular weight of 155.12 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1,1-trifluoropropan-2-yl] ethanimidate is sourced from PubChem (CID 167304397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).