CID 88881301

C20H12BF9 — CID 88881301

IUPAC—
SMILES[B]C(CC)(CCC)c1c2c(F)c(F)c(F)c(F)c2c(F)c2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C20H12BF9/c1-3-5-20(21,4-2)10-6-8(14(25)18(29)16(27)12(6)23)11(22)9-7(10)13(24)17(28)19(30)15(9)26/h3-5H2,1-2H3
InChIKeyLMHDRKMLXOOYFE-UHFFFAOYSA-N
MW434.11 g/mol
LogP6.82
Rot. Bonds4

About CID 88881301

CID 88881301 (PubChem CID 88881301) has the molecular formula C20H12BF9 and a molecular weight of 434.11 g/mol.

Molecular Properties

Compound NameCID 88881301
PubChem CID88881301
Molecular FormulaC20H12BF9
Molecular Weight434.11 g/mol
Exact Mass434.09
IUPAC Name—
SMILES[B]C(CC)(CCC)c1c2c(F)c(F)c(F)c(F)c2c(F)c2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C20H12BF9/c1-3-5-20(21,4-2)10-6-8(14(25)18(29)16(27)12(6)23)11(22)9-7(10)13(24)17(28)19(30)15(9)26/h3-5H2,1-2H3
InChIKeyLMHDRKMLXOOYFE-UHFFFAOYSA-N
XLogP6.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.11
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88881301?
The IUPAC name of CID 88881301 (CID 88881301) is not available.
What is the SMILES notation for CID 88881301?
The canonical SMILES for CID 88881301 is [B]C(CC)(CCC)c1c2c(F)c(F)c(F)c(F)c2c(F)c2c(F)c(F)c(F)c(F)c12.
What is the InChIKey of CID 88881301?
The InChIKey is LMHDRKMLXOOYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BF9/c1-3-5-20(21,4-2)10-6-8(14(25)18(29)16(27)12(6)23)11(22)9-7(10)13(24)17(28)19(30)15(9)26/h3-5H2,1-2H3.
What are the key properties of CID 88881301?
CID 88881301 has a molecular weight of 434.11 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88881301 is sourced from PubChem (CID 88881301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).