CID 175469139

C8H3ClF3NO3Pb — CID 175469139

IUPAC—
SMILESO=C(Cl)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].[Pb]
InChIInChI=1S/C8H3ClF3NO3.Pb/c9-7(14)5-2-1-4(8(10,11)12)3-6(5)13(15)16;/h1-3H;
InChIKeySBAPHKVWVKHEKK-UHFFFAOYSA-N
MW460.76 g/mol
LogP2.61
Rot. Bonds2

About CID 175469139

CID 175469139 (PubChem CID 175469139) has the molecular formula C8H3ClF3NO3Pb and a molecular weight of 460.76 g/mol.

Molecular Properties

Compound NameCID 175469139
PubChem CID175469139
Molecular FormulaC8H3ClF3NO3Pb
Molecular Weight460.76 g/mol
Exact Mass460.95
IUPAC Name—
SMILESO=C(Cl)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].[Pb]
InChIInChI=1S/C8H3ClF3NO3.Pb/c9-7(14)5-2-1-4(8(10,11)12)3-6(5)13(15)16;/h1-3H;
InChIKeySBAPHKVWVKHEKK-UHFFFAOYSA-N
XLogP2.61
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.76
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl chloride
CID 54529475
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride
CID 19828951
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119176933
[(3R)-oxolan-3-yl] 2-nitro-4-(trifluoromethyl)benzoate
CID 96519556
(2Z)-2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 14390615
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 54035574
5-iodo-2-nitro-4-(trifluoromethyl)benzoyl chloride
CID 171018277
2-bromo-4-nitro-3-(trifluoromethyl)benzoyl chloride
CID 171002540

Frequently Asked Questions

What is the IUPAC name of CID 175469139?
The IUPAC name of CID 175469139 (CID 175469139) is not available.
What is the SMILES notation for CID 175469139?
The canonical SMILES for CID 175469139 is O=C(Cl)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].[Pb].
What is the InChIKey of CID 175469139?
The InChIKey is SBAPHKVWVKHEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3NO3.Pb/c9-7(14)5-2-1-4(8(10,11)12)3-6(5)13(15)16;/h1-3H;.
What are the key properties of CID 175469139?
CID 175469139 has a molecular weight of 460.76 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175469139 is sourced from PubChem (CID 175469139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).