(2S,4S)-1-(2-chloroacetyl)-4-fluoropyrrolidine-2-carbonyl fluoride

C7H8ClF2NO2 — CID 46841475

IUPAC(2S,4S)-1-(2-chloroacetyl)-4-fluoropyrrolidine-2-carbonyl fluoride
SMILESO=C(F)[C@@H]1C[C@H](F)CN1C(=O)CCl
InChIInChI=1S/C7H8ClF2NO2/c8-2-6(12)11-3-4(9)1-5(11)7(10)13/h4-5H,1-3H2/t4-,5-/m0/s1
InChIKeyVYAMDSSFTDVDFC-WHFBIAKZSA-N
MW211.59 g/mol
LogP0.66
Rot. Bonds2

About (2S,4S)-1-(2-chloroacetyl)-4-fluoropyrrolidine-2-carbonyl fluoride

(2S,4S)-1-(2-chloroacetyl)-4-fluoropyrrolidine-2-carbonyl fluoride (PubChem CID 46841475) has the molecular formula C7H8ClF2NO2 and a molecular weight of 211.59 g/mol. Its IUPAC name is (2S,4S)-1-(2-chloroacetyl)-4-fluoropyrrolidine-2-carbonyl fluoride.

Molecular Properties

Compound Name(2S,4S)-1-(2-chloroacetyl)-4-fluoropyrrolidine-2-carbonyl fluoride
PubChem CID46841475
Molecular FormulaC7H8ClF2NO2
Molecular Weight211.59 g/mol
Exact Mass211.02
IUPAC Name(2S,4S)-1-(2-chloroacetyl)-4-fluoropyrrolidine-2-carbonyl fluoride
SMILESO=C(F)[C@@H]1C[C@H](F)CN1C(=O)CCl
InChIInChI=1S/C7H8ClF2NO2/c8-2-6(12)11-3-4(9)1-5(11)7(10)13/h4-5H,1-3H2/t4-,5-/m0/s1
InChIKeyVYAMDSSFTDVDFC-WHFBIAKZSA-N
XLogP0.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.59
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2-chloroacetyl)-4-fluoropyrrolidine-2-carbonyl fluoride?
The IUPAC name of (2S,4S)-1-(2-chloroacetyl)-4-fluoropyrrolidine-2-carbonyl fluoride (CID 46841475) is (2S,4S)-1-(2-chloroacetyl)-4-fluoropyrrolidine-2-carbonyl fluoride.
What is the SMILES notation for (2S,4S)-1-(2-chloroacetyl)-4-fluoropyrrolidine-2-carbonyl fluoride?
The canonical SMILES for (2S,4S)-1-(2-chloroacetyl)-4-fluoropyrrolidine-2-carbonyl fluoride is O=C(F)[C@@H]1C[C@H](F)CN1C(=O)CCl.
What is the InChIKey of (2S,4S)-1-(2-chloroacetyl)-4-fluoropyrrolidine-2-carbonyl fluoride?
The InChIKey is VYAMDSSFTDVDFC-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H8ClF2NO2/c8-2-6(12)11-3-4(9)1-5(11)7(10)13/h4-5H,1-3H2/t4-,5-/m0/s1.
What are the key properties of (2S,4S)-1-(2-chloroacetyl)-4-fluoropyrrolidine-2-carbonyl fluoride?
(2S,4S)-1-(2-chloroacetyl)-4-fluoropyrrolidine-2-carbonyl fluoride has a molecular weight of 211.59 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2-chloroacetyl)-4-fluoropyrrolidine-2-carbonyl fluoride is sourced from PubChem (CID 46841475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).