CID 87934986

C13H5BF7 — CID 87934986

IUPAC—
SMILESCc1c(F)c(F)c(F)c([B]c2cc(F)cc(F)c2F)c1F
InChIInChI=1S/C13H5BF7/c1-4-9(17)8(12(20)13(21)10(4)18)14-6-2-5(15)3-7(16)11(6)19/h2-3H,1H3
InChIKeyMUKYTHPOOBMQQL-UHFFFAOYSA-N
MW304.98 g/mol
LogP2.62
Rot. Bonds2

About CID 87934986

CID 87934986 (PubChem CID 87934986) has the molecular formula C13H5BF7 and a molecular weight of 304.98 g/mol.

Molecular Properties

Compound NameCID 87934986
PubChem CID87934986
Molecular FormulaC13H5BF7
Molecular Weight304.98 g/mol
Exact Mass305.04
IUPAC Name—
SMILESCc1c(F)c(F)c(F)c([B]c2cc(F)cc(F)c2F)c1F
InChIInChI=1S/C13H5BF7/c1-4-9(17)8(12(20)13(21)10(4)18)14-6-2-5(15)3-7(16)11(6)19/h2-3H,1H3
InChIKeyMUKYTHPOOBMQQL-UHFFFAOYSA-N
XLogP2.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.98
LogP ≤ 52.62
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 87934986?
The IUPAC name of CID 87934986 (CID 87934986) is not available.
What is the SMILES notation for CID 87934986?
The canonical SMILES for CID 87934986 is Cc1c(F)c(F)c(F)c([B]c2cc(F)cc(F)c2F)c1F.
What is the InChIKey of CID 87934986?
The InChIKey is MUKYTHPOOBMQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BF7/c1-4-9(17)8(12(20)13(21)10(4)18)14-6-2-5(15)3-7(16)11(6)19/h2-3H,1H3.
What are the key properties of CID 87934986?
CID 87934986 has a molecular weight of 304.98 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87934986 is sourced from PubChem (CID 87934986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).