1-[(1R,2S)-2-(3,5-difluorophenoxy)cyclohex-3-en-1-yl]ethanone

C14H14F2O2 — CID 122634928

IUPAC1-[(1R,2S)-2-(3,5-difluorophenoxy)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@@H]1CCC=C[C@@H]1Oc1cc(F)cc(F)c1
InChIInChI=1S/C14H14F2O2/c1-9(17)13-4-2-3-5-14(13)18-12-7-10(15)6-11(16)8-12/h3,5-8,13-14H,2,4H2,1H3/t13-,14-/m0/s1
InChIKeyPERALSNENOGPIP-KBPBESRZSA-N
MW252.26 g/mol
LogP3.27
Rot. Bonds3

About 1-[(1R,2S)-2-(3,5-difluorophenoxy)cyclohex-3-en-1-yl]ethanone

1-[(1R,2S)-2-(3,5-difluorophenoxy)cyclohex-3-en-1-yl]ethanone (PubChem CID 122634928) has the molecular formula C14H14F2O2 and a molecular weight of 252.26 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(3,5-difluorophenoxy)cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S)-2-(3,5-difluorophenoxy)cyclohex-3-en-1-yl]ethanone
PubChem CID122634928
Molecular FormulaC14H14F2O2
Molecular Weight252.26 g/mol
Exact Mass252.10
IUPAC Name1-[(1R,2S)-2-(3,5-difluorophenoxy)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@@H]1CCC=C[C@@H]1Oc1cc(F)cc(F)c1
InChIInChI=1S/C14H14F2O2/c1-9(17)13-4-2-3-5-14(13)18-12-7-10(15)6-11(16)8-12/h3,5-8,13-14H,2,4H2,1H3/t13-,14-/m0/s1
InChIKeyPERALSNENOGPIP-KBPBESRZSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(3,5-difluorophenoxy)cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1R,2S)-2-(3,5-difluorophenoxy)cyclohex-3-en-1-yl]ethanone (CID 122634928) is 1-[(1R,2S)-2-(3,5-difluorophenoxy)cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,2S)-2-(3,5-difluorophenoxy)cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R,2S)-2-(3,5-difluorophenoxy)cyclohex-3-en-1-yl]ethanone is CC(=O)[C@@H]1CCC=C[C@@H]1Oc1cc(F)cc(F)c1.
What is the InChIKey of 1-[(1R,2S)-2-(3,5-difluorophenoxy)cyclohex-3-en-1-yl]ethanone?
The InChIKey is PERALSNENOGPIP-KBPBESRZSA-N. The full InChI is InChI=1S/C14H14F2O2/c1-9(17)13-4-2-3-5-14(13)18-12-7-10(15)6-11(16)8-12/h3,5-8,13-14H,2,4H2,1H3/t13-,14-/m0/s1.
What are the key properties of 1-[(1R,2S)-2-(3,5-difluorophenoxy)cyclohex-3-en-1-yl]ethanone?
1-[(1R,2S)-2-(3,5-difluorophenoxy)cyclohex-3-en-1-yl]ethanone has a molecular weight of 252.26 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(3,5-difluorophenoxy)cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 122634928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).