CID 149315217

C13H13F3IN2OS- — CID 149315217

IUPAC—
SMILESC#CCN(C)C1Sc2cc(OC(F)(F)F)ccc2N(C)[I-]1
InChIInChI=1S/C13H13F3IN2OS/c1-4-7-18(2)12-17-19(3)10-6-5-9(8-11(10)21-12)20-13(14,15)16/h1,5-6,8,12H,7H2,2-3H3/q-1
InChIKeyWUZDZHRIMXAMIK-UHFFFAOYSA-N
MW429.23 g/mol
LogP-0.02
Rot. Bonds3

About CID 149315217

CID 149315217 (PubChem CID 149315217) has the molecular formula C13H13F3IN2OS- and a molecular weight of 429.23 g/mol.

Molecular Properties

Compound NameCID 149315217
PubChem CID149315217
Molecular FormulaC13H13F3IN2OS-
Molecular Weight429.23 g/mol
Exact Mass428.98
IUPAC Name—
SMILESC#CCN(C)C1Sc2cc(OC(F)(F)F)ccc2N(C)[I-]1
InChIInChI=1S/C13H13F3IN2OS/c1-4-7-18(2)12-17-19(3)10-6-5-9(8-11(10)21-12)20-13(14,15)16/h1,5-6,8,12H,7H2,2-3H3/q-1
InChIKeyWUZDZHRIMXAMIK-UHFFFAOYSA-N
XLogP-0.02
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.23
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 149315217?
The IUPAC name of CID 149315217 (CID 149315217) is not available.
What is the SMILES notation for CID 149315217?
The canonical SMILES for CID 149315217 is C#CCN(C)C1Sc2cc(OC(F)(F)F)ccc2N(C)[I-]1.
What is the InChIKey of CID 149315217?
The InChIKey is WUZDZHRIMXAMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3IN2OS/c1-4-7-18(2)12-17-19(3)10-6-5-9(8-11(10)21-12)20-13(14,15)16/h1,5-6,8,12H,7H2,2-3H3/q-1.
What are the key properties of CID 149315217?
CID 149315217 has a molecular weight of 429.23 g/mol, XLogP of -0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 149315217 is sourced from PubChem (CID 149315217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).