1,1,1-trifluoro-2-methyl-3-methyliodanuidylpropane

C5H9F3I- — CID 149190513

IUPAC1,1,1-trifluoro-2-methyl-3-methyliodanuidylpropane
SMILESC[I-]CC(C)C(F)(F)F
InChIInChI=1S/C5H9F3I/c1-4(3-9-2)5(6,7)8/h4H,3H2,1-2H3/q-1
InChIKeyMLDCAODMESEOMT-UHFFFAOYSA-N
MW253.02 g/mol
LogP-1.10
Rot. Bonds2

About 1,1,1-trifluoro-2-methyl-3-methyliodanuidylpropane

1,1,1-trifluoro-2-methyl-3-methyliodanuidylpropane (PubChem CID 149190513) has the molecular formula C5H9F3I- and a molecular weight of 253.02 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methyl-3-methyliodanuidylpropane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methyl-3-methyliodanuidylpropane
PubChem CID149190513
Molecular FormulaC5H9F3I-
Molecular Weight253.02 g/mol
Exact Mass252.97
IUPAC Name1,1,1-trifluoro-2-methyl-3-methyliodanuidylpropane
SMILESC[I-]CC(C)C(F)(F)F
InChIInChI=1S/C5H9F3I/c1-4(3-9-2)5(6,7)8/h4H,3H2,1-2H3/q-1
InChIKeyMLDCAODMESEOMT-UHFFFAOYSA-N
XLogP-1.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.02
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-methyl-3-methyliodanuidylpropane?
The IUPAC name of 1,1,1-trifluoro-2-methyl-3-methyliodanuidylpropane (CID 149190513) is 1,1,1-trifluoro-2-methyl-3-methyliodanuidylpropane.
What is the SMILES notation for 1,1,1-trifluoro-2-methyl-3-methyliodanuidylpropane?
The canonical SMILES for 1,1,1-trifluoro-2-methyl-3-methyliodanuidylpropane is C[I-]CC(C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-methyl-3-methyliodanuidylpropane?
The InChIKey is MLDCAODMESEOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3I/c1-4(3-9-2)5(6,7)8/h4H,3H2,1-2H3/q-1.
What are the key properties of 1,1,1-trifluoro-2-methyl-3-methyliodanuidylpropane?
1,1,1-trifluoro-2-methyl-3-methyliodanuidylpropane has a molecular weight of 253.02 g/mol, XLogP of -1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-methyl-3-methyliodanuidylpropane is sourced from PubChem (CID 149190513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).