CID 171836112

C7H5BBrF — CID 171836112

IUPAC—
SMILES[B]c1ccc(F)cc1CBr
InChIInChI=1S/C7H5BBrF/c8-7-2-1-6(10)3-5(7)4-9/h1-3H,4H2
InChIKeyBJLQQCKRYUMYHI-UHFFFAOYSA-N
MW198.83 g/mol
LogP1.51
Rot. Bonds1

About CID 171836112

CID 171836112 (PubChem CID 171836112) has the molecular formula C7H5BBrF and a molecular weight of 198.83 g/mol.

Molecular Properties

Compound NameCID 171836112
PubChem CID171836112
Molecular FormulaC7H5BBrF
Molecular Weight198.83 g/mol
Exact Mass197.97
IUPAC Name—
SMILES[B]c1ccc(F)cc1CBr
InChIInChI=1S/C7H5BBrF/c8-7-2-1-6(10)3-5(7)4-9/h1-3H,4H2
InChIKeyBJLQQCKRYUMYHI-UHFFFAOYSA-N
XLogP1.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.83
LogP ≤ 51.51
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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Related Compounds

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CID 138484081
2-(bromomethyl)-4-fluoro-1-phenylmethoxybenzene
CID 90051014
[2-(bromomethyl)-4-fluorophenyl] carbamate
CID 152652489
2-(bromomethyl)-1-(2,2-difluoroethoxy)-4-fluorobenzene
CID 107699186
1-[2-(bromomethyl)-4-fluorophenyl]-2,3-difluorobenzene
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Frequently Asked Questions

What is the IUPAC name of CID 171836112?
The IUPAC name of CID 171836112 (CID 171836112) is not available.
What is the SMILES notation for CID 171836112?
The canonical SMILES for CID 171836112 is [B]c1ccc(F)cc1CBr.
What is the InChIKey of CID 171836112?
The InChIKey is BJLQQCKRYUMYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BBrF/c8-7-2-1-6(10)3-5(7)4-9/h1-3H,4H2.
What are the key properties of CID 171836112?
CID 171836112 has a molecular weight of 198.83 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171836112 is sourced from PubChem (CID 171836112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).