CID 168742372

C8H14F3InN2 — CID 168742372

IUPAC—
SMILESC/C(=N\C(C)C)N([In])C(C)C(F)(F)F
InChIInChI=1S/C8H14F3N2.In/c1-5(2)12-7(4)13-6(3)8(9,10)11;/h5-6H,1-4H3;/q-1;+1
InChIKeyIXYXXAYCQBXXGT-UHFFFAOYSA-N
MW310.03 g/mol
LogP2.15
Rot. Bonds2

About CID 168742372

CID 168742372 (PubChem CID 168742372) has the molecular formula C8H14F3InN2 and a molecular weight of 310.03 g/mol.

Molecular Properties

Compound NameCID 168742372
PubChem CID168742372
Molecular FormulaC8H14F3InN2
Molecular Weight310.03 g/mol
Exact Mass310.01
IUPAC Name—
SMILESC/C(=N\C(C)C)N([In])C(C)C(F)(F)F
InChIInChI=1S/C8H14F3N2.In/c1-5(2)12-7(4)13-6(3)8(9,10)11;/h5-6H,1-4H3;/q-1;+1
InChIKeyIXYXXAYCQBXXGT-UHFFFAOYSA-N
XLogP2.15
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.03
LogP ≤ 52.15
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 168742372?
The IUPAC name of CID 168742372 (CID 168742372) is not available.
What is the SMILES notation for CID 168742372?
The canonical SMILES for CID 168742372 is C/C(=N\C(C)C)N([In])C(C)C(F)(F)F.
What is the InChIKey of CID 168742372?
The InChIKey is IXYXXAYCQBXXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N2.In/c1-5(2)12-7(4)13-6(3)8(9,10)11;/h5-6H,1-4H3;/q-1;+1.
What are the key properties of CID 168742372?
CID 168742372 has a molecular weight of 310.03 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168742372 is sourced from PubChem (CID 168742372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).