CID 168742356

C11H20F3InN2 — CID 168742356

IUPAC—
SMILESCCC/C(=N\C(C)(C)C)N([In])C(C)C(F)(F)F
InChIInChI=1S/C11H20F3N2.In/c1-6-7-9(16-10(3,4)5)15-8(2)11(12,13)14;/h8H,6-7H2,1-5H3;/q-1;+1
InChIKeyMGBCWERGVKQCIO-UHFFFAOYSA-N
MW352.11 g/mol
LogP3.32
Rot. Bonds3

About CID 168742356

CID 168742356 (PubChem CID 168742356) has the molecular formula C11H20F3InN2 and a molecular weight of 352.11 g/mol.

Molecular Properties

Compound NameCID 168742356
PubChem CID168742356
Molecular FormulaC11H20F3InN2
Molecular Weight352.11 g/mol
Exact Mass352.06
IUPAC Name—
SMILESCCC/C(=N\C(C)(C)C)N([In])C(C)C(F)(F)F
InChIInChI=1S/C11H20F3N2.In/c1-6-7-9(16-10(3,4)5)15-8(2)11(12,13)14;/h8H,6-7H2,1-5H3;/q-1;+1
InChIKeyMGBCWERGVKQCIO-UHFFFAOYSA-N
XLogP3.32
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.11
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 168742356?
The IUPAC name of CID 168742356 (CID 168742356) is not available.
What is the SMILES notation for CID 168742356?
The canonical SMILES for CID 168742356 is CCC/C(=N\C(C)(C)C)N([In])C(C)C(F)(F)F.
What is the InChIKey of CID 168742356?
The InChIKey is MGBCWERGVKQCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N2.In/c1-6-7-9(16-10(3,4)5)15-8(2)11(12,13)14;/h8H,6-7H2,1-5H3;/q-1;+1.
What are the key properties of CID 168742356?
CID 168742356 has a molecular weight of 352.11 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168742356 is sourced from PubChem (CID 168742356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).