(2S)-2,3,3,3-tetrafluoro-2-(N-fluoroanilino)propanoyl fluoride

C9H5F6NO — CID 177311104

IUPAC(2S)-2,3,3,3-tetrafluoro-2-(N-fluoroanilino)propanoyl fluoride
SMILESO=C(F)[C@@](F)(N(F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H5F6NO/c10-7(17)8(11,9(12,13)14)16(15)6-4-2-1-3-5-6/h1-5H/t8-/m1/s1
InChIKeyUTHKEHCEOQOWES-MRVPVSSYSA-N
MW257.13 g/mol
LogP3.10
Rot. Bonds3

About (2S)-2,3,3,3-tetrafluoro-2-(N-fluoroanilino)propanoyl fluoride

(2S)-2,3,3,3-tetrafluoro-2-(N-fluoroanilino)propanoyl fluoride (PubChem CID 177311104) has the molecular formula C9H5F6NO and a molecular weight of 257.13 g/mol. Its IUPAC name is (2S)-2,3,3,3-tetrafluoro-2-(N-fluoroanilino)propanoyl fluoride.

Molecular Properties

Compound Name(2S)-2,3,3,3-tetrafluoro-2-(N-fluoroanilino)propanoyl fluoride
PubChem CID177311104
Molecular FormulaC9H5F6NO
Molecular Weight257.13 g/mol
Exact Mass257.03
IUPAC Name(2S)-2,3,3,3-tetrafluoro-2-(N-fluoroanilino)propanoyl fluoride
SMILESO=C(F)[C@@](F)(N(F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H5F6NO/c10-7(17)8(11,9(12,13)14)16(15)6-4-2-1-3-5-6/h1-5H/t8-/m1/s1
InChIKeyUTHKEHCEOQOWES-MRVPVSSYSA-N
XLogP3.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,3,3,3-tetrafluoro-2-(N-fluoroanilino)propanoyl fluoride?
The IUPAC name of (2S)-2,3,3,3-tetrafluoro-2-(N-fluoroanilino)propanoyl fluoride (CID 177311104) is (2S)-2,3,3,3-tetrafluoro-2-(N-fluoroanilino)propanoyl fluoride.
What is the SMILES notation for (2S)-2,3,3,3-tetrafluoro-2-(N-fluoroanilino)propanoyl fluoride?
The canonical SMILES for (2S)-2,3,3,3-tetrafluoro-2-(N-fluoroanilino)propanoyl fluoride is O=C(F)[C@@](F)(N(F)c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-2,3,3,3-tetrafluoro-2-(N-fluoroanilino)propanoyl fluoride?
The InChIKey is UTHKEHCEOQOWES-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H5F6NO/c10-7(17)8(11,9(12,13)14)16(15)6-4-2-1-3-5-6/h1-5H/t8-/m1/s1.
What are the key properties of (2S)-2,3,3,3-tetrafluoro-2-(N-fluoroanilino)propanoyl fluoride?
(2S)-2,3,3,3-tetrafluoro-2-(N-fluoroanilino)propanoyl fluoride has a molecular weight of 257.13 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3,3,3-tetrafluoro-2-(N-fluoroanilino)propanoyl fluoride is sourced from PubChem (CID 177311104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).