1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)ethanone

C20H17BF4O3 — CID 58373102

IUPAC1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)B(O)OC21CCCC1)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C20H17BF4O3/c22-13-4-5-14(16(11-13)20(23,24)25)18(26)10-12-3-6-15-17(9-12)21(27)28-19(15)7-1-2-8-19/h3-6,9,11,27H,1-2,7-8,10H2
InChIKeyHNIUFUXBVXEGDD-UHFFFAOYSA-N
MW392.16 g/mol
LogP3.76
Rot. Bonds3

About 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)ethanone

1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)ethanone (PubChem CID 58373102) has the molecular formula C20H17BF4O3 and a molecular weight of 392.16 g/mol. Its IUPAC name is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)ethanone.

Molecular Properties

Compound Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)ethanone
PubChem CID58373102
Molecular FormulaC20H17BF4O3
Molecular Weight392.16 g/mol
Exact Mass392.12
IUPAC Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)B(O)OC21CCCC1)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C20H17BF4O3/c22-13-4-5-14(16(11-13)20(23,24)25)18(26)10-12-3-6-15-17(9-12)21(27)28-19(15)7-1-2-8-19/h3-6,9,11,27H,1-2,7-8,10H2
InChIKeyHNIUFUXBVXEGDD-UHFFFAOYSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.16
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)ethanone?
The IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)ethanone (CID 58373102) is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)ethanone.
What is the SMILES notation for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)ethanone?
The canonical SMILES for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)ethanone is O=C(Cc1ccc2c(c1)B(O)OC21CCCC1)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)ethanone?
The InChIKey is HNIUFUXBVXEGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BF4O3/c22-13-4-5-14(16(11-13)20(23,24)25)18(26)10-12-3-6-15-17(9-12)21(27)28-19(15)7-1-2-8-19/h3-6,9,11,27H,1-2,7-8,10H2.
What are the key properties of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)ethanone?
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)ethanone has a molecular weight of 392.16 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)ethanone is sourced from PubChem (CID 58373102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).