CID 89207645

C19H10BF9 — CID 89207645

IUPAC—
SMILES[B]C(C)(CCC)c1c2c(F)c(F)c(F)c(F)c2c(F)c2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C19H10BF9/c1-3-4-19(2,20)9-5-7(13(24)17(28)15(26)11(5)22)10(21)8-6(9)12(23)16(27)18(29)14(8)25/h3-4H2,1-2H3
InChIKeyXKTUTHCYGFDQQM-UHFFFAOYSA-N
MW420.08 g/mol
LogP6.43
Rot. Bonds3

About CID 89207645

CID 89207645 (PubChem CID 89207645) has the molecular formula C19H10BF9 and a molecular weight of 420.08 g/mol.

Molecular Properties

Compound NameCID 89207645
PubChem CID89207645
Molecular FormulaC19H10BF9
Molecular Weight420.08 g/mol
Exact Mass420.07
IUPAC Name—
SMILES[B]C(C)(CCC)c1c2c(F)c(F)c(F)c(F)c2c(F)c2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C19H10BF9/c1-3-4-19(2,20)9-5-7(13(24)17(28)15(26)11(5)22)10(21)8-6(9)12(23)16(27)18(29)14(8)25/h3-4H2,1-2H3
InChIKeyXKTUTHCYGFDQQM-UHFFFAOYSA-N
XLogP6.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.08
LogP ≤ 56.43
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 89207645?
The IUPAC name of CID 89207645 (CID 89207645) is not available.
What is the SMILES notation for CID 89207645?
The canonical SMILES for CID 89207645 is [B]C(C)(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 89207645?
The InChIKey is XKTUTHCYGFDQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10BF9/c1-3-4-19(2,20)9-5-7(13(24)17(28)15(26)11(5)22)10(21)8-6(9)12(23)16(27)18(29)14(8)25/h3-4H2,1-2H3.
What are the key properties of CID 89207645?
CID 89207645 has a molecular weight of 420.08 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89207645 is sourced from PubChem (CID 89207645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).