1,1,1-trifluoro-2-(iodomethyl)butane

C5H8F3I — CID 12578255

IUPAC1,1,1-trifluoro-2-(iodomethyl)butane
SMILESCCC(CI)C(F)(F)F
InChIInChI=1S/C5H8F3I/c1-2-4(3-9)5(6,7)8/h4H,2-3H2,1H3
InChIKeyRMFCNWVCJSNQQV-UHFFFAOYSA-N
MW252.02 g/mol
LogP3.01
Rot. Bonds2

About 1,1,1-trifluoro-2-(iodomethyl)butane

1,1,1-trifluoro-2-(iodomethyl)butane (PubChem CID 12578255) has the molecular formula C5H8F3I and a molecular weight of 252.02 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(iodomethyl)butane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(iodomethyl)butane
PubChem CID12578255
Molecular FormulaC5H8F3I
Molecular Weight252.02 g/mol
Exact Mass251.96
IUPAC Name1,1,1-trifluoro-2-(iodomethyl)butane
SMILESCCC(CI)C(F)(F)F
InChIInChI=1S/C5H8F3I/c1-2-4(3-9)5(6,7)8/h4H,2-3H2,1H3
InChIKeyRMFCNWVCJSNQQV-UHFFFAOYSA-N
XLogP3.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.02
LogP ≤ 53.01
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-(iodomethyl)butane?
The IUPAC name of 1,1,1-trifluoro-2-(iodomethyl)butane (CID 12578255) is 1,1,1-trifluoro-2-(iodomethyl)butane.
What is the SMILES notation for 1,1,1-trifluoro-2-(iodomethyl)butane?
The canonical SMILES for 1,1,1-trifluoro-2-(iodomethyl)butane is CCC(CI)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(iodomethyl)butane?
The InChIKey is RMFCNWVCJSNQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3I/c1-2-4(3-9)5(6,7)8/h4H,2-3H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-(iodomethyl)butane?
1,1,1-trifluoro-2-(iodomethyl)butane has a molecular weight of 252.02 g/mol, XLogP of 3.01, 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-(iodomethyl)butane is sourced from PubChem (CID 12578255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).