CID 155744787

C8H5BFNO — CID 155744787

IUPAC—
SMILES[B]c1cc(F)c(C#N)c(OC)c1
InChIInChI=1S/C8H5BFNO/c1-12-8-3-5(9)2-7(10)6(8)4-11/h2-3H,1H3
InChIKeyCEZZLOMRQVYTIE-UHFFFAOYSA-N
MW160.94 g/mol
LogP0.50
Rot. Bonds1

About CID 155744787

CID 155744787 (PubChem CID 155744787) has the molecular formula C8H5BFNO and a molecular weight of 160.94 g/mol.

Molecular Properties

Compound NameCID 155744787
PubChem CID155744787
Molecular FormulaC8H5BFNO
Molecular Weight160.94 g/mol
Exact Mass161.04
IUPAC Name—
SMILES[B]c1cc(F)c(C#N)c(OC)c1
InChIInChI=1S/C8H5BFNO/c1-12-8-3-5(9)2-7(10)6(8)4-11/h2-3H,1H3
InChIKeyCEZZLOMRQVYTIE-UHFFFAOYSA-N
XLogP0.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.94
LogP ≤ 50.50
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

4-acetyl-2-fluoro-6-methoxybenzonitrile
CID 131590815
ethyl 4-cyano-3-fluoro-5-methoxybenzoate
CID 134644139
4-chloro-2,6-dimethoxybenzonitrile
CID 71485579
3-fluoro-2-hydroxy-5,6-dimethoxybenzonitrile
CID 117286568
4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-fluoro-6-methoxybenzonitrile
CID 68691170
6-fluoro-2-hydroxy-3-methoxybenzonitrile
CID 117276436
2-methoxy-4,6-dimethylbenzonitrile
CID 50883188
2,4-difluoro-6-methoxybenzonitrile;6-fluoro-4-methoxy-1H-indazol-3-amine;hydrazine;hydrate
CID 161225015
CID 145410580
CID 145410580
2,4-dimethoxy-6-methylbenzonitrile
CID 11435258
4-(dimethoxymethyl)-2,6-difluorobenzonitrile
CID 123326116
CID 168890257
CID 168890257

Frequently Asked Questions

What is the IUPAC name of CID 155744787?
The IUPAC name of CID 155744787 (CID 155744787) is not available.
What is the SMILES notation for CID 155744787?
The canonical SMILES for CID 155744787 is [B]c1cc(F)c(C#N)c(OC)c1.
What is the InChIKey of CID 155744787?
The InChIKey is CEZZLOMRQVYTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BFNO/c1-12-8-3-5(9)2-7(10)6(8)4-11/h2-3H,1H3.
What are the key properties of CID 155744787?
CID 155744787 has a molecular weight of 160.94 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155744787 is sourced from PubChem (CID 155744787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).