CID 145165424

C17H23BrFNO2Si- — CID 145165424

IUPAC—
SMILESCC(C)[Si-](C#Cc1cc(F)c(Br)cc1[N+](=O)[O-])(C(C)C)C(C)C
InChIInChI=1S/C17H23BrFNO2Si/c1-11(2)23(12(3)4,13(5)6)8-7-14-9-16(19)15(18)10-17(14)20(21)22/h9-13H,1-6H3/q-1
InChIKeyYKFBVPBRCWIGEM-UHFFFAOYSA-N
MW400.36 g/mol
LogP6.07
Rot. Bonds4

About CID 145165424

CID 145165424 (PubChem CID 145165424) has the molecular formula C17H23BrFNO2Si- and a molecular weight of 400.36 g/mol.

Molecular Properties

Compound NameCID 145165424
PubChem CID145165424
Molecular FormulaC17H23BrFNO2Si-
Molecular Weight400.36 g/mol
Exact Mass399.07
IUPAC Name—
SMILESCC(C)[Si-](C#Cc1cc(F)c(Br)cc1[N+](=O)[O-])(C(C)C)C(C)C
InChIInChI=1S/C17H23BrFNO2Si/c1-11(2)23(12(3)4,13(5)6)8-7-14-9-16(19)15(18)10-17(14)20(21)22/h9-13H,1-6H3/q-1
InChIKeyYKFBVPBRCWIGEM-UHFFFAOYSA-N
XLogP6.07
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.36
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 145165424?
The IUPAC name of CID 145165424 (CID 145165424) is not available.
What is the SMILES notation for CID 145165424?
The canonical SMILES for CID 145165424 is CC(C)[Si-](C#Cc1cc(F)c(Br)cc1[N+](=O)[O-])(C(C)C)C(C)C.
What is the InChIKey of CID 145165424?
The InChIKey is YKFBVPBRCWIGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFNO2Si/c1-11(2)23(12(3)4,13(5)6)8-7-14-9-16(19)15(18)10-17(14)20(21)22/h9-13H,1-6H3/q-1.
What are the key properties of CID 145165424?
CID 145165424 has a molecular weight of 400.36 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145165424 is sourced from PubChem (CID 145165424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).