1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone

C19H24BF3O5 — CID 167619985

IUPAC1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(OC(F)F)c1C(=O)C[C@@H]1C[C@@H]1F
InChIInChI=1S/C19H24BF3O5/c1-18(2)19(3,4)28-20(27-18)11-8-14(25-5)16(15(9-11)26-17(22)23)13(24)7-10-6-12(10)21/h8-10,12,17H,6-7H2,1-5H3/t10-,12-/m0/s1
InChIKeyMHLYQTYMEQKJAM-JQWIXIFHSA-N
MW400.20 g/mol
LogP3.53
Rot. Bonds7

About 1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone

1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone (PubChem CID 167619985) has the molecular formula C19H24BF3O5 and a molecular weight of 400.20 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone
PubChem CID167619985
Molecular FormulaC19H24BF3O5
Molecular Weight400.20 g/mol
Exact Mass400.17
IUPAC Name1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(OC(F)F)c1C(=O)C[C@@H]1C[C@@H]1F
InChIInChI=1S/C19H24BF3O5/c1-18(2)19(3,4)28-20(27-18)11-8-14(25-5)16(15(9-11)26-17(22)23)13(24)7-10-6-12(10)21/h8-10,12,17H,6-7H2,1-5H3/t10-,12-/m0/s1
InChIKeyMHLYQTYMEQKJAM-JQWIXIFHSA-N
XLogP3.53
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.20
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone?
The IUPAC name of 1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone (CID 167619985) is 1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone.
What is the SMILES notation for 1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone?
The canonical SMILES for 1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone is COc1cc(B2OC(C)(C)C(C)(C)O2)cc(OC(F)F)c1C(=O)C[C@@H]1C[C@@H]1F.
What is the InChIKey of 1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone?
The InChIKey is MHLYQTYMEQKJAM-JQWIXIFHSA-N. The full InChI is InChI=1S/C19H24BF3O5/c1-18(2)19(3,4)28-20(27-18)11-8-14(25-5)16(15(9-11)26-17(22)23)13(24)7-10-6-12(10)21/h8-10,12,17H,6-7H2,1-5H3/t10-,12-/m0/s1.
What are the key properties of 1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone?
1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone has a molecular weight of 400.20 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone is sourced from PubChem (CID 167619985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).