CID 145121083

C22H15F8IN3O2- — CID 145121083

IUPAC—
SMILESCc1ccc(-c2nc(C(F)(F)C(F)(F)F)c(Oc3ccc(C4C[I-]4)c(C(F)(F)F)c3)c(=O)[nH]2)nc1C
InChIInChI=1S/C22H15F8IN3O2/c1-9-3-6-15(32-10(9)2)18-33-17(20(23,24)22(28,29)30)16(19(35)34-18)36-11-4-5-12(14-8-31-14)13(7-11)21(25,26)27/h3-7,14H,8H2,1-2H3,(H,33,34,35)/q-1
InChIKeyIWTSZCVDOLNDFM-UHFFFAOYSA-N
MW632.27 g/mol
LogP3.06
Rot. Bonds5

About CID 145121083

CID 145121083 (PubChem CID 145121083) has the molecular formula C22H15F8IN3O2- and a molecular weight of 632.27 g/mol.

Molecular Properties

Compound NameCID 145121083
PubChem CID145121083
Molecular FormulaC22H15F8IN3O2-
Molecular Weight632.27 g/mol
Exact Mass632.01
IUPAC Name—
SMILESCc1ccc(-c2nc(C(F)(F)C(F)(F)F)c(Oc3ccc(C4C[I-]4)c(C(F)(F)F)c3)c(=O)[nH]2)nc1C
InChIInChI=1S/C22H15F8IN3O2/c1-9-3-6-15(32-10(9)2)18-33-17(20(23,24)22(28,29)30)16(19(35)34-18)36-11-4-5-12(14-8-31-14)13(7-11)21(25,26)27/h3-7,14H,8H2,1-2H3,(H,33,34,35)/q-1
InChIKeyIWTSZCVDOLNDFM-UHFFFAOYSA-N
XLogP3.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.27
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 145121083?
The IUPAC name of CID 145121083 (CID 145121083) is not available.
What is the SMILES notation for CID 145121083?
The canonical SMILES for CID 145121083 is Cc1ccc(-c2nc(C(F)(F)C(F)(F)F)c(Oc3ccc(C4C[I-]4)c(C(F)(F)F)c3)c(=O)[nH]2)nc1C.
What is the InChIKey of CID 145121083?
The InChIKey is IWTSZCVDOLNDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F8IN3O2/c1-9-3-6-15(32-10(9)2)18-33-17(20(23,24)22(28,29)30)16(19(35)34-18)36-11-4-5-12(14-8-31-14)13(7-11)21(25,26)27/h3-7,14H,8H2,1-2H3,(H,33,34,35)/q-1.
What are the key properties of CID 145121083?
CID 145121083 has a molecular weight of 632.27 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145121083 is sourced from PubChem (CID 145121083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).