CID 175688034

C6H4BrFN — CID 175688034

IUPAC—
SMILESC=C1C=N[C](F)C(Br)=C1
InChIInChI=1S/C6H4BrFN/c1-4-2-5(7)6(8)9-3-4/h2-3H,1H2
InChIKeyLHAOJQOEDOLTKS-UHFFFAOYSA-N
MW189.01 g/mol
LogP2.36
Rot. Bonds

About CID 175688034

CID 175688034 (PubChem CID 175688034) has the molecular formula C6H4BrFN and a molecular weight of 189.01 g/mol.

Molecular Properties

Compound NameCID 175688034
PubChem CID175688034
Molecular FormulaC6H4BrFN
Molecular Weight189.01 g/mol
Exact Mass187.95
IUPAC Name—
SMILESC=C1C=N[C](F)C(Br)=C1
InChIInChI=1S/C6H4BrFN/c1-4-2-5(7)6(8)9-3-4/h2-3H,1H2
InChIKeyLHAOJQOEDOLTKS-UHFFFAOYSA-N
XLogP2.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.01
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 175688034?
The IUPAC name of CID 175688034 (CID 175688034) is not available.
What is the SMILES notation for CID 175688034?
The canonical SMILES for CID 175688034 is C=C1C=N[C](F)C(Br)=C1.
What is the InChIKey of CID 175688034?
The InChIKey is LHAOJQOEDOLTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrFN/c1-4-2-5(7)6(8)9-3-4/h2-3H,1H2.
What are the key properties of CID 175688034?
CID 175688034 has a molecular weight of 189.01 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175688034 is sourced from PubChem (CID 175688034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).