1-[5-bromo-2-[(2R)-1-butoxy-3-fluoropropan-2-yl]oxy-4-fluorophenyl]ethanone

C15H19BrF2O3 — CID 166048941

IUPAC1-[5-bromo-2-[(2R)-1-butoxy-3-fluoropropan-2-yl]oxy-4-fluorophenyl]ethanone
SMILESCCCCOC[C@H](CF)Oc1cc(F)c(Br)cc1C(C)=O
InChIInChI=1S/C15H19BrF2O3/c1-3-4-5-20-9-11(8-17)21-15-7-14(18)13(16)6-12(15)10(2)19/h6-7,11H,3-5,8-9H2,1-2H3/t11-/m0/s1
InChIKeyGRNIIXGLQDWEGM-NSHDSACASA-N
MW365.21 g/mol
LogP4.32
Rot. Bonds9

About 1-[5-bromo-2-[(2R)-1-butoxy-3-fluoropropan-2-yl]oxy-4-fluorophenyl]ethanone

1-[5-bromo-2-[(2R)-1-butoxy-3-fluoropropan-2-yl]oxy-4-fluorophenyl]ethanone (PubChem CID 166048941) has the molecular formula C15H19BrF2O3 and a molecular weight of 365.21 g/mol. Its IUPAC name is 1-[5-bromo-2-[(2R)-1-butoxy-3-fluoropropan-2-yl]oxy-4-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-[(2R)-1-butoxy-3-fluoropropan-2-yl]oxy-4-fluorophenyl]ethanone
PubChem CID166048941
Molecular FormulaC15H19BrF2O3
Molecular Weight365.21 g/mol
Exact Mass364.05
IUPAC Name1-[5-bromo-2-[(2R)-1-butoxy-3-fluoropropan-2-yl]oxy-4-fluorophenyl]ethanone
SMILESCCCCOC[C@H](CF)Oc1cc(F)c(Br)cc1C(C)=O
InChIInChI=1S/C15H19BrF2O3/c1-3-4-5-20-9-11(8-17)21-15-7-14(18)13(16)6-12(15)10(2)19/h6-7,11H,3-5,8-9H2,1-2H3/t11-/m0/s1
InChIKeyGRNIIXGLQDWEGM-NSHDSACASA-N
XLogP4.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(2R)-1-butoxy-3-fluoropropan-2-yl]oxy-4-fluorophenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-[(2R)-1-butoxy-3-fluoropropan-2-yl]oxy-4-fluorophenyl]ethanone (CID 166048941) is 1-[5-bromo-2-[(2R)-1-butoxy-3-fluoropropan-2-yl]oxy-4-fluorophenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-[(2R)-1-butoxy-3-fluoropropan-2-yl]oxy-4-fluorophenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-[(2R)-1-butoxy-3-fluoropropan-2-yl]oxy-4-fluorophenyl]ethanone is CCCCOC[C@H](CF)Oc1cc(F)c(Br)cc1C(C)=O.
What is the InChIKey of 1-[5-bromo-2-[(2R)-1-butoxy-3-fluoropropan-2-yl]oxy-4-fluorophenyl]ethanone?
The InChIKey is GRNIIXGLQDWEGM-NSHDSACASA-N. The full InChI is InChI=1S/C15H19BrF2O3/c1-3-4-5-20-9-11(8-17)21-15-7-14(18)13(16)6-12(15)10(2)19/h6-7,11H,3-5,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[5-bromo-2-[(2R)-1-butoxy-3-fluoropropan-2-yl]oxy-4-fluorophenyl]ethanone?
1-[5-bromo-2-[(2R)-1-butoxy-3-fluoropropan-2-yl]oxy-4-fluorophenyl]ethanone has a molecular weight of 365.21 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(2R)-1-butoxy-3-fluoropropan-2-yl]oxy-4-fluorophenyl]ethanone is sourced from PubChem (CID 166048941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).