CID 18787973

C9H9BCl2F — CID 18787973

IUPAC—
SMILESCc1c(Cl)c(C)c([B]F)c(C)c1Cl
InChIInChI=1S/C9H9BCl2F/c1-4-7(10-13)5(2)9(12)6(3)8(4)11/h1-3H3
InChIKeyUYVHOFWHVNFCIZ-UHFFFAOYSA-N
MW217.89 g/mol
LogP3.13
Rot. Bonds1

About CID 18787973

CID 18787973 (PubChem CID 18787973) has the molecular formula C9H9BCl2F and a molecular weight of 217.89 g/mol.

Molecular Properties

Compound NameCID 18787973
PubChem CID18787973
Molecular FormulaC9H9BCl2F
Molecular Weight217.89 g/mol
Exact Mass217.02
IUPAC Name—
SMILESCc1c(Cl)c(C)c([B]F)c(C)c1Cl
InChIInChI=1S/C9H9BCl2F/c1-4-7(10-13)5(2)9(12)6(3)8(4)11/h1-3H3
InChIKeyUYVHOFWHVNFCIZ-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.89
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 18787973?
The IUPAC name of CID 18787973 (CID 18787973) is not available.
What is the SMILES notation for CID 18787973?
The canonical SMILES for CID 18787973 is Cc1c(Cl)c(C)c([B]F)c(C)c1Cl.
What is the InChIKey of CID 18787973?
The InChIKey is UYVHOFWHVNFCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BCl2F/c1-4-7(10-13)5(2)9(12)6(3)8(4)11/h1-3H3.
What are the key properties of CID 18787973?
CID 18787973 has a molecular weight of 217.89 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18787973 is sourced from PubChem (CID 18787973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).