CID 88995190

C19H20BBr — CID 88995190

IUPAC—
SMILES[B]Cc1ccc2c(c1)C(CC)(CC)c1cc(CBr)ccc1-2
InChIInChI=1S/C19H20BBr/c1-3-19(4-2)17-9-13(11-20)5-7-15(17)16-8-6-14(12-21)10-18(16)19/h5-10H,3-4,11-12H2,1-2H3
InChIKeyFYFFJYLKIMAGPR-UHFFFAOYSA-N
MW339.09 g/mol
LogP5.34
Rot. Bonds4

About CID 88995190

CID 88995190 (PubChem CID 88995190) has the molecular formula C19H20BBr and a molecular weight of 339.09 g/mol.

Molecular Properties

Compound NameCID 88995190
PubChem CID88995190
Molecular FormulaC19H20BBr
Molecular Weight339.09 g/mol
Exact Mass338.08
IUPAC Name—
SMILES[B]Cc1ccc2c(c1)C(CC)(CC)c1cc(CBr)ccc1-2
InChIInChI=1S/C19H20BBr/c1-3-19(4-2)17-9-13(11-20)5-7-15(17)16-8-6-14(12-21)10-18(16)19/h5-10H,3-4,11-12H2,1-2H3
InChIKeyFYFFJYLKIMAGPR-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.09
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88995190?
The IUPAC name of CID 88995190 (CID 88995190) is not available.
What is the SMILES notation for CID 88995190?
The canonical SMILES for CID 88995190 is [B]Cc1ccc2c(c1)C(CC)(CC)c1cc(CBr)ccc1-2.
What is the InChIKey of CID 88995190?
The InChIKey is FYFFJYLKIMAGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BBr/c1-3-19(4-2)17-9-13(11-20)5-7-15(17)16-8-6-14(12-21)10-18(16)19/h5-10H,3-4,11-12H2,1-2H3.
What are the key properties of CID 88995190?
CID 88995190 has a molecular weight of 339.09 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88995190 is sourced from PubChem (CID 88995190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).