1-[(3R)-3-chloro-2,2-difluorocyclopropyl]ethanone

C5H5ClF2O — CID 134855549

IUPAC1-[(3R)-3-chloro-2,2-difluorocyclopropyl]ethanone
SMILESCC(=O)C1[C@@H](Cl)C1(F)F
InChIInChI=1S/C5H5ClF2O/c1-2(9)3-4(6)5(3,7)8/h3-4H,1H3/t3?,4-/m1/s1
InChIKeyINXGJQHVCFLNFU-SRBOSORUSA-N
MW154.54 g/mol
LogP1.45
Rot. Bonds1

About 1-[(3R)-3-chloro-2,2-difluorocyclopropyl]ethanone

1-[(3R)-3-chloro-2,2-difluorocyclopropyl]ethanone (PubChem CID 134855549) has the molecular formula C5H5ClF2O and a molecular weight of 154.54 g/mol. Its IUPAC name is 1-[(3R)-3-chloro-2,2-difluorocyclopropyl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-chloro-2,2-difluorocyclopropyl]ethanone
PubChem CID134855549
Molecular FormulaC5H5ClF2O
Molecular Weight154.54 g/mol
Exact Mass154.00
IUPAC Name1-[(3R)-3-chloro-2,2-difluorocyclopropyl]ethanone
SMILESCC(=O)C1[C@@H](Cl)C1(F)F
InChIInChI=1S/C5H5ClF2O/c1-2(9)3-4(6)5(3,7)8/h3-4H,1H3/t3?,4-/m1/s1
InChIKeyINXGJQHVCFLNFU-SRBOSORUSA-N
XLogP1.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.54
LogP ≤ 51.45
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 1-[(3R)-3-chloro-2,2-difluorocyclopropyl]ethanone?
The IUPAC name of 1-[(3R)-3-chloro-2,2-difluorocyclopropyl]ethanone (CID 134855549) is 1-[(3R)-3-chloro-2,2-difluorocyclopropyl]ethanone.
What is the SMILES notation for 1-[(3R)-3-chloro-2,2-difluorocyclopropyl]ethanone?
The canonical SMILES for 1-[(3R)-3-chloro-2,2-difluorocyclopropyl]ethanone is CC(=O)C1[C@@H](Cl)C1(F)F.
What is the InChIKey of 1-[(3R)-3-chloro-2,2-difluorocyclopropyl]ethanone?
The InChIKey is INXGJQHVCFLNFU-SRBOSORUSA-N. The full InChI is InChI=1S/C5H5ClF2O/c1-2(9)3-4(6)5(3,7)8/h3-4H,1H3/t3?,4-/m1/s1.
What are the key properties of 1-[(3R)-3-chloro-2,2-difluorocyclopropyl]ethanone?
1-[(3R)-3-chloro-2,2-difluorocyclopropyl]ethanone has a molecular weight of 154.54 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-chloro-2,2-difluorocyclopropyl]ethanone is sourced from PubChem (CID 134855549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).