2-chloro-1-[(1S,2S)-2-fluorocyclopropyl]ethanone

C5H6ClFO — CID 163409794

IUPAC2-chloro-1-[(1S,2S)-2-fluorocyclopropyl]ethanone
SMILESO=C(CCl)[C@@H]1C[C@@H]1F
InChIInChI=1S/C5H6ClFO/c6-2-5(8)3-1-4(3)7/h3-4H,1-2H2/t3-,4+/m1/s1
InChIKeyNMMRTNVBZMZWLU-DMTCNVIQSA-N
MW136.55 g/mol
LogP1.15
Rot. Bonds2

About 2-chloro-1-[(1S,2S)-2-fluorocyclopropyl]ethanone

2-chloro-1-[(1S,2S)-2-fluorocyclopropyl]ethanone (PubChem CID 163409794) has the molecular formula C5H6ClFO and a molecular weight of 136.55 g/mol. Its IUPAC name is 2-chloro-1-[(1S,2S)-2-fluorocyclopropyl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(1S,2S)-2-fluorocyclopropyl]ethanone
PubChem CID163409794
Molecular FormulaC5H6ClFO
Molecular Weight136.55 g/mol
Exact Mass136.01
IUPAC Name2-chloro-1-[(1S,2S)-2-fluorocyclopropyl]ethanone
SMILESO=C(CCl)[C@@H]1C[C@@H]1F
InChIInChI=1S/C5H6ClFO/c6-2-5(8)3-1-4(3)7/h3-4H,1-2H2/t3-,4+/m1/s1
InChIKeyNMMRTNVBZMZWLU-DMTCNVIQSA-N
XLogP1.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.55
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(1S,2S)-2-fluorocyclopropyl]ethanone?
The IUPAC name of 2-chloro-1-[(1S,2S)-2-fluorocyclopropyl]ethanone (CID 163409794) is 2-chloro-1-[(1S,2S)-2-fluorocyclopropyl]ethanone.
What is the SMILES notation for 2-chloro-1-[(1S,2S)-2-fluorocyclopropyl]ethanone?
The canonical SMILES for 2-chloro-1-[(1S,2S)-2-fluorocyclopropyl]ethanone is O=C(CCl)[C@@H]1C[C@@H]1F.
What is the InChIKey of 2-chloro-1-[(1S,2S)-2-fluorocyclopropyl]ethanone?
The InChIKey is NMMRTNVBZMZWLU-DMTCNVIQSA-N. The full InChI is InChI=1S/C5H6ClFO/c6-2-5(8)3-1-4(3)7/h3-4H,1-2H2/t3-,4+/m1/s1.
What are the key properties of 2-chloro-1-[(1S,2S)-2-fluorocyclopropyl]ethanone?
2-chloro-1-[(1S,2S)-2-fluorocyclopropyl]ethanone has a molecular weight of 136.55 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(1S,2S)-2-fluorocyclopropyl]ethanone is sourced from PubChem (CID 163409794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).