CID 89282398

C8H7BF2O — CID 89282398

IUPAC—
SMILES[B]CCOc1ccc(F)cc1F
InChIInChI=1S/C8H7BF2O/c9-3-4-12-8-2-1-6(10)5-7(8)11/h1-2,5H,3-4H2
InChIKeyPAOCNKAIUCWMDX-UHFFFAOYSA-N
MW167.95 g/mol
LogP1.93
Rot. Bonds3

About CID 89282398

CID 89282398 (PubChem CID 89282398) has the molecular formula C8H7BF2O and a molecular weight of 167.95 g/mol.

Molecular Properties

Compound NameCID 89282398
PubChem CID89282398
Molecular FormulaC8H7BF2O
Molecular Weight167.95 g/mol
Exact Mass168.06
IUPAC Name—
SMILES[B]CCOc1ccc(F)cc1F
InChIInChI=1S/C8H7BF2O/c9-3-4-12-8-2-1-6(10)5-7(8)11/h1-2,5H,3-4H2
InChIKeyPAOCNKAIUCWMDX-UHFFFAOYSA-N
XLogP1.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.95
LogP ≤ 51.93
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

2-(2,4-difluorophenoxy)ethanethiol
CID 79002379
4-(2,4-difluorophenoxy)butan-1-amine;hydrochloride
CID 86262593
2-(2,4-difluorophenoxy)-N-methylethanamine;hydrochloride
CID 86262296
ethane;1-ethoxy-2,4-difluorobenzene
CID 142043713
4-(2,4-difluorophenoxy)-2-methylbutan-2-ol
CID 79360243
5-(2,4-difluorophenoxy)pentanenitrile
CID 60772052
3-(2,4-difluorophenoxy)propane-1-sulfonyl fluoride
CID 165461012
(2,4-difluorophenoxy)methyl-trifluoroboranuide
CID 63702065
5-[3-(2,4-difluorophenoxy)propoxy]pentan-1-amine
CID 82353628
[2-[3-(2,4-difluorophenoxy)propoxy]phenyl]methanamine
CID 43254007
4-(2,4-difluorophenoxy)-2-ethoxybutan-1-amine
CID 63071046
N-[2-(2,4-difluorophenoxy)ethyl]-3-methylbutan-2-amine
CID 55088305

Frequently Asked Questions

What is the IUPAC name of CID 89282398?
The IUPAC name of CID 89282398 (CID 89282398) is not available.
What is the SMILES notation for CID 89282398?
The canonical SMILES for CID 89282398 is [B]CCOc1ccc(F)cc1F.
What is the InChIKey of CID 89282398?
The InChIKey is PAOCNKAIUCWMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BF2O/c9-3-4-12-8-2-1-6(10)5-7(8)11/h1-2,5H,3-4H2.
What are the key properties of CID 89282398?
CID 89282398 has a molecular weight of 167.95 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89282398 is sourced from PubChem (CID 89282398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).