1-[(1S,2S)-2-(5,6-difluoro-1,3-benzoxazol-2-yl)cyclopropyl]ethanone

C12H9F2NO2 — CID 165061614

IUPAC1-[(1S,2S)-2-(5,6-difluoro-1,3-benzoxazol-2-yl)cyclopropyl]ethanone
SMILESCC(=O)[C@H]1C[C@@H]1c1nc2cc(F)c(F)cc2o1
InChIInChI=1S/C12H9F2NO2/c1-5(16)6-2-7(6)12-15-10-3-8(13)9(14)4-11(10)17-12/h3-4,6-7H,2H2,1H3/t6-,7+/m1/s1
InChIKeyRHOFONBLCRWQSI-RQJHMYQMSA-N
MW237.20 g/mol
LogP2.80
Rot. Bonds2

About 1-[(1S,2S)-2-(5,6-difluoro-1,3-benzoxazol-2-yl)cyclopropyl]ethanone

1-[(1S,2S)-2-(5,6-difluoro-1,3-benzoxazol-2-yl)cyclopropyl]ethanone (PubChem CID 165061614) has the molecular formula C12H9F2NO2 and a molecular weight of 237.20 g/mol. Its IUPAC name is 1-[(1S,2S)-2-(5,6-difluoro-1,3-benzoxazol-2-yl)cyclopropyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S)-2-(5,6-difluoro-1,3-benzoxazol-2-yl)cyclopropyl]ethanone
PubChem CID165061614
Molecular FormulaC12H9F2NO2
Molecular Weight237.20 g/mol
Exact Mass237.06
IUPAC Name1-[(1S,2S)-2-(5,6-difluoro-1,3-benzoxazol-2-yl)cyclopropyl]ethanone
SMILESCC(=O)[C@H]1C[C@@H]1c1nc2cc(F)c(F)cc2o1
InChIInChI=1S/C12H9F2NO2/c1-5(16)6-2-7(6)12-15-10-3-8(13)9(14)4-11(10)17-12/h3-4,6-7H,2H2,1H3/t6-,7+/m1/s1
InChIKeyRHOFONBLCRWQSI-RQJHMYQMSA-N
XLogP2.80
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-(5,6-difluoro-1,3-benzoxazol-2-yl)cyclopropyl]ethanone?
The IUPAC name of 1-[(1S,2S)-2-(5,6-difluoro-1,3-benzoxazol-2-yl)cyclopropyl]ethanone (CID 165061614) is 1-[(1S,2S)-2-(5,6-difluoro-1,3-benzoxazol-2-yl)cyclopropyl]ethanone.
What is the SMILES notation for 1-[(1S,2S)-2-(5,6-difluoro-1,3-benzoxazol-2-yl)cyclopropyl]ethanone?
The canonical SMILES for 1-[(1S,2S)-2-(5,6-difluoro-1,3-benzoxazol-2-yl)cyclopropyl]ethanone is CC(=O)[C@H]1C[C@@H]1c1nc2cc(F)c(F)cc2o1.
What is the InChIKey of 1-[(1S,2S)-2-(5,6-difluoro-1,3-benzoxazol-2-yl)cyclopropyl]ethanone?
The InChIKey is RHOFONBLCRWQSI-RQJHMYQMSA-N. The full InChI is InChI=1S/C12H9F2NO2/c1-5(16)6-2-7(6)12-15-10-3-8(13)9(14)4-11(10)17-12/h3-4,6-7H,2H2,1H3/t6-,7+/m1/s1.
What are the key properties of 1-[(1S,2S)-2-(5,6-difluoro-1,3-benzoxazol-2-yl)cyclopropyl]ethanone?
1-[(1S,2S)-2-(5,6-difluoro-1,3-benzoxazol-2-yl)cyclopropyl]ethanone has a molecular weight of 237.20 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-(5,6-difluoro-1,3-benzoxazol-2-yl)cyclopropyl]ethanone is sourced from PubChem (CID 165061614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).