CID 169256953

C9H4BBrClF3O2 — CID 169256953

IUPAC—
SMILES[B]c1c(C)c(Br)c(O)c(Cl)c1C(=O)C(F)(F)F
InChIInChI=1S/C9H4BBrClF3O2/c1-2-4(10)3(8(17)9(13,14)15)6(12)7(16)5(2)11/h16H,1H3
InChIKeyFYLASTMDHCAVED-UHFFFAOYSA-N
MW327.29 g/mol
LogP2.66
Rot. Bonds1

About CID 169256953

CID 169256953 (PubChem CID 169256953) has the molecular formula C9H4BBrClF3O2 and a molecular weight of 327.29 g/mol.

Molecular Properties

Compound NameCID 169256953
PubChem CID169256953
Molecular FormulaC9H4BBrClF3O2
Molecular Weight327.29 g/mol
Exact Mass325.91
IUPAC Name—
SMILES[B]c1c(C)c(Br)c(O)c(Cl)c1C(=O)C(F)(F)F
InChIInChI=1S/C9H4BBrClF3O2/c1-2-4(10)3(8(17)9(13,14)15)6(12)7(16)5(2)11/h16H,1H3
InChIKeyFYLASTMDHCAVED-UHFFFAOYSA-N
XLogP2.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 169256629
CID 169256629
4-bromo-2-chloro-5,6-dihydroxy-3-methylbenzoic acid
CID 141171161
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
3,4,5-tribromo-2-chloro-6-methylphenol
CID 3019825
1-[5-bromo-2-chloro-3-(trifluoromethyl)phenyl]ethanone
CID 121227620
CID 154243878
CID 154243878
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
3,5-dichloro-2,6-dihydroxy-4-methylbenzoic acid
CID 3056891
1-(5-bromo-4-methylthiophen-2-yl)-2,2,2-trifluoroethanone
CID 81428929
2,3,4,5-tetrabromo-6-chlorophenol
CID 13119824

Frequently Asked Questions

What is the IUPAC name of CID 169256953?
The IUPAC name of CID 169256953 (CID 169256953) is not available.
What is the SMILES notation for CID 169256953?
The canonical SMILES for CID 169256953 is [B]c1c(C)c(Br)c(O)c(Cl)c1C(=O)C(F)(F)F.
What is the InChIKey of CID 169256953?
The InChIKey is FYLASTMDHCAVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BBrClF3O2/c1-2-4(10)3(8(17)9(13,14)15)6(12)7(16)5(2)11/h16H,1H3.
What are the key properties of CID 169256953?
CID 169256953 has a molecular weight of 327.29 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169256953 is sourced from PubChem (CID 169256953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).