CID 166460704

C9H7BF4 — CID 166460704

IUPAC—
SMILES[B]C(C)(C)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C9H7BF4/c1-9(2,10)4-3-5(11)7(13)8(14)6(4)12/h3H,1-2H3
InChIKeyRHCQVKIONMSWQU-UHFFFAOYSA-N
MW201.96 g/mol
LogP2.65
Rot. Bonds1

About CID 166460704

CID 166460704 (PubChem CID 166460704) has the molecular formula C9H7BF4 and a molecular weight of 201.96 g/mol.

Molecular Properties

Compound NameCID 166460704
PubChem CID166460704
Molecular FormulaC9H7BF4
Molecular Weight201.96 g/mol
Exact Mass202.06
IUPAC Name—
SMILES[B]C(C)(C)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C9H7BF4/c1-9(2,10)4-3-5(11)7(13)8(14)6(4)12/h3H,1-2H3
InChIKeyRHCQVKIONMSWQU-UHFFFAOYSA-N
XLogP2.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.96
LogP ≤ 52.65
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 166460704?
The IUPAC name of CID 166460704 (CID 166460704) is not available.
What is the SMILES notation for CID 166460704?
The canonical SMILES for CID 166460704 is [B]C(C)(C)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of CID 166460704?
The InChIKey is RHCQVKIONMSWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BF4/c1-9(2,10)4-3-5(11)7(13)8(14)6(4)12/h3H,1-2H3.
What are the key properties of CID 166460704?
CID 166460704 has a molecular weight of 201.96 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166460704 is sourced from PubChem (CID 166460704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).