CID 88999246

C9H7BF2O2 — CID 88999246

IUPAC—
SMILES[B]CC(=O)c1c(OC)ccc(F)c1F
InChIInChI=1S/C9H7BF2O2/c1-14-7-3-2-5(11)9(12)8(7)6(13)4-10/h2-3H,4H2,1H3
InChIKeySKGLJGKRFMIDHR-UHFFFAOYSA-N
MW195.96 g/mol
LogP1.74
Rot. Bonds3

About CID 88999246

CID 88999246 (PubChem CID 88999246) has the molecular formula C9H7BF2O2 and a molecular weight of 195.96 g/mol.

Molecular Properties

Compound NameCID 88999246
PubChem CID88999246
Molecular FormulaC9H7BF2O2
Molecular Weight195.96 g/mol
Exact Mass196.05
IUPAC Name—
SMILES[B]CC(=O)c1c(OC)ccc(F)c1F
InChIInChI=1S/C9H7BF2O2/c1-14-7-3-2-5(11)9(12)8(7)6(13)4-10/h2-3H,4H2,1H3
InChIKeySKGLJGKRFMIDHR-UHFFFAOYSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.96
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-2,6-dimethoxyphenyl)propan-1-one
CID 14850156
1-(3-fluoro-6-methoxy-2-methylphenyl)propan-1-one
CID 91305011
2-bromo-1-(3-chloro-2-fluoro-6-methoxyphenyl)ethanone
CID 171007152
ethyl 2-(2,6-difluoro-3-methoxyphenyl)-2-hydroxyacetate
CID 117367196
(3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 124514694
2-bromo-1-(2-chloro-6-fluoro-3-methoxyphenyl)ethanone
CID 171007000
1-(3-fluoro-6-methoxy-2-methylphenyl)ethanone
CID 84658391
2,6-difluoro-N'-hydroxy-3-methoxybenzenecarboximidamide
CID 59591431
ethyl (3S)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoate
CID 171235397
1,2-difluoro-3,4-dimethoxybenzene
CID 67100030
(5-fluoro-2-methoxyphenyl)-(2,3,4-trifluorophenyl)methanone
CID 56980668
3-amino-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-1-one
CID 117337381

Frequently Asked Questions

What is the IUPAC name of CID 88999246?
The IUPAC name of CID 88999246 (CID 88999246) is not available.
What is the SMILES notation for CID 88999246?
The canonical SMILES for CID 88999246 is [B]CC(=O)c1c(OC)ccc(F)c1F.
What is the InChIKey of CID 88999246?
The InChIKey is SKGLJGKRFMIDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BF2O2/c1-14-7-3-2-5(11)9(12)8(7)6(13)4-10/h2-3H,4H2,1H3.
What are the key properties of CID 88999246?
CID 88999246 has a molecular weight of 195.96 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88999246 is sourced from PubChem (CID 88999246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).