CID 176696723

C9H4BF2N — CID 176696723

IUPAC—
SMILES[B]c1cnc2c(F)cc(F)cc2c1
InChIInChI=1S/C9H4BF2N/c10-6-1-5-2-7(11)3-8(12)9(5)13-4-6/h1-4H
InChIKeyVOGWPLJREREPQE-UHFFFAOYSA-N
MW174.95 g/mol
LogP1.31
Rot. Bonds

About CID 176696723

CID 176696723 (PubChem CID 176696723) has the molecular formula C9H4BF2N and a molecular weight of 174.95 g/mol.

Molecular Properties

Compound NameCID 176696723
PubChem CID176696723
Molecular FormulaC9H4BF2N
Molecular Weight174.95 g/mol
Exact Mass175.04
IUPAC Name—
SMILES[B]c1cnc2c(F)cc(F)cc2c1
InChIInChI=1S/C9H4BF2N/c10-6-1-5-2-7(11)3-8(12)9(5)13-4-6/h1-4H
InChIKeyVOGWPLJREREPQE-UHFFFAOYSA-N
XLogP1.31
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.95
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6,8-difluoroquinoline-3-carboxylic acid
CID 22452302
6,8-difluoroquinazoline
CID 171373759
CID 88918403
CID 88918403
CID 142320633
CID 142320633
N,N-diethyl-6,8-difluoroquinoline-3-carboxamide
CID 110490005
3-[(2-chloro-4-pyridinyl)oxy]-6,8-difluoroquinoline
CID 171537389
CID 155712415
CID 155712415
CID 89283544
CID 89283544
3,8-difluoro-5-methyl-1,10-phenanthroline
CID 59318960
CID 171497506
CID 171497506
7-bromo-3,6-difluoroquinoline
CID 162381108
2,3-dichloro-5,7-difluoroquinoxaline
CID 82184445

Frequently Asked Questions

What is the IUPAC name of CID 176696723?
The IUPAC name of CID 176696723 (CID 176696723) is not available.
What is the SMILES notation for CID 176696723?
The canonical SMILES for CID 176696723 is [B]c1cnc2c(F)cc(F)cc2c1.
What is the InChIKey of CID 176696723?
The InChIKey is VOGWPLJREREPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BF2N/c10-6-1-5-2-7(11)3-8(12)9(5)13-4-6/h1-4H.
What are the key properties of CID 176696723?
CID 176696723 has a molecular weight of 174.95 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176696723 is sourced from PubChem (CID 176696723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).