CID 87825992

C14H8BF5O — CID 87825992

IUPAC—
SMILES[B]c1c(F)cc(F)c(-c2c(F)cc(C)c(F)c2F)c1OC
InChIInChI=1S/C14H8BF5O/c1-5-3-6(16)9(13(20)12(5)19)10-7(17)4-8(18)11(15)14(10)21-2/h3-4H,1-2H3
InChIKeyAPXAUZMSADSROW-UHFFFAOYSA-N
MW298.02 g/mol
LogP3.16
Rot. Bonds2

About CID 87825992

CID 87825992 (PubChem CID 87825992) has the molecular formula C14H8BF5O and a molecular weight of 298.02 g/mol.

Molecular Properties

Compound NameCID 87825992
PubChem CID87825992
Molecular FormulaC14H8BF5O
Molecular Weight298.02 g/mol
Exact Mass298.06
IUPAC Name—
SMILES[B]c1c(F)cc(F)c(-c2c(F)cc(C)c(F)c2F)c1OC
InChIInChI=1S/C14H8BF5O/c1-5-3-6(16)9(13(20)12(5)19)10-7(17)4-8(18)11(15)14(10)21-2/h3-4H,1-2H3
InChIKeyAPXAUZMSADSROW-UHFFFAOYSA-N
XLogP3.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.02
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87825992?
The IUPAC name of CID 87825992 (CID 87825992) is not available.
What is the SMILES notation for CID 87825992?
The canonical SMILES for CID 87825992 is [B]c1c(F)cc(F)c(-c2c(F)cc(C)c(F)c2F)c1OC.
What is the InChIKey of CID 87825992?
The InChIKey is APXAUZMSADSROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BF5O/c1-5-3-6(16)9(13(20)12(5)19)10-7(17)4-8(18)11(15)14(10)21-2/h3-4H,1-2H3.
What are the key properties of CID 87825992?
CID 87825992 has a molecular weight of 298.02 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87825992 is sourced from PubChem (CID 87825992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).