CID 163589043

C17H25BF8O2 — CID 163589043

IUPAC—
SMILES[B]C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H25BF8O2/c1-11(2,3)8-13(7,12(4,5)6)10(27)28-9-14(19,20)15(21,22)16(23,24)17(18,25)26/h8-9H2,1-7H3
InChIKeyCLZWBJYZWMJLAB-UHFFFAOYSA-N
MW424.18 g/mol
LogP5.69
Rot. Bonds7

About CID 163589043

CID 163589043 (PubChem CID 163589043) has the molecular formula C17H25BF8O2 and a molecular weight of 424.18 g/mol.

Molecular Properties

Compound NameCID 163589043
PubChem CID163589043
Molecular FormulaC17H25BF8O2
Molecular Weight424.18 g/mol
Exact Mass424.18
IUPAC Name—
SMILES[B]C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H25BF8O2/c1-11(2,3)8-13(7,12(4,5)6)10(27)28-9-14(19,20)15(21,22)16(23,24)17(18,25)26/h8-9H2,1-7H3
InChIKeyCLZWBJYZWMJLAB-UHFFFAOYSA-N
XLogP5.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.18
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 129191468
2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87664752
hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87451205
3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 146492353
4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid
CID 89151668
3-(methanesulfonamido)propyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118348646
2,2,3,3,4,4,5,5-octafluoropentyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 89217627
2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 59862030
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate
CID 59940556
2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89277023
2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89423770
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate
CID 58937695

Frequently Asked Questions

What is the IUPAC name of CID 163589043?
The IUPAC name of CID 163589043 (CID 163589043) is not available.
What is the SMILES notation for CID 163589043?
The canonical SMILES for CID 163589043 is [B]C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C(C)(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of CID 163589043?
The InChIKey is CLZWBJYZWMJLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BF8O2/c1-11(2,3)8-13(7,12(4,5)6)10(27)28-9-14(19,20)15(21,22)16(23,24)17(18,25)26/h8-9H2,1-7H3.
What are the key properties of CID 163589043?
CID 163589043 has a molecular weight of 424.18 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163589043 is sourced from PubChem (CID 163589043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).