CID 169256629

C9H3B2BrClF3O — CID 169256629

IUPAC—
SMILES[B]c1c(Cl)c(C(=O)C(F)(F)F)c([B])c(C)c1Br
InChIInChI=1S/C9H3B2BrClF3O/c1-2-4(10)3(8(17)9(14,15)16)7(13)5(11)6(2)12/h1H3
InChIKeyOJXPBNSASCVOAK-UHFFFAOYSA-N
MW321.10 g/mol
LogP1.74
Rot. Bonds1

About CID 169256629

CID 169256629 (PubChem CID 169256629) has the molecular formula C9H3B2BrClF3O and a molecular weight of 321.10 g/mol.

Molecular Properties

Compound NameCID 169256629
PubChem CID169256629
Molecular FormulaC9H3B2BrClF3O
Molecular Weight321.10 g/mol
Exact Mass319.92
IUPAC Name—
SMILES[B]c1c(Cl)c(C(=O)C(F)(F)F)c([B])c(C)c1Br
InChIInChI=1S/C9H3B2BrClF3O/c1-2-4(10)3(8(17)9(14,15)16)7(13)5(11)6(2)12/h1H3
InChIKeyOJXPBNSASCVOAK-UHFFFAOYSA-N
XLogP1.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.10
LogP ≤ 51.74
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

CID 169256953
CID 169256953
1-(2-bromo-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethanone
CID 83409968
1-(6-bromo-2-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone
CID 171368036
2-bromo-2,2-difluoro-1-(2,3,5,6-tetramethylphenyl)ethanone
CID 146008012
2,2,2-trifluoro-1-(3,4,5-trichlorothiophen-2-yl)ethanone
CID 86693744
1-(6-bromo-2-chloro-3-methylphenyl)ethanone
CID 131313188
4-bromo-2-chloro-5,6-dihydroxy-3-methylbenzoic acid
CID 141171161
1-[5-bromo-2-chloro-3-(trifluoromethyl)phenyl]ethanone
CID 121227620
1,2-dibromo-4,5-dichloro-3,6-dimethylbenzene
CID 3631184
1-[3-chloro-2-(2,2,2-trifluoroacetyl)phenyl]-2,2,2-trifluoroethanone
CID 87575430
2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
CID 177064754
1-(6-bromo-2-methyl-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane
CID 144993430

Frequently Asked Questions

What is the IUPAC name of CID 169256629?
The IUPAC name of CID 169256629 (CID 169256629) is not available.
What is the SMILES notation for CID 169256629?
The canonical SMILES for CID 169256629 is [B]c1c(Cl)c(C(=O)C(F)(F)F)c([B])c(C)c1Br.
What is the InChIKey of CID 169256629?
The InChIKey is OJXPBNSASCVOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3B2BrClF3O/c1-2-4(10)3(8(17)9(14,15)16)7(13)5(11)6(2)12/h1H3.
What are the key properties of CID 169256629?
CID 169256629 has a molecular weight of 321.10 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169256629 is sourced from PubChem (CID 169256629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).