1,1,1-trifluoro-4-iodobutane

C4H6F3I — CID 2775189

IUPAC1,1,1-trifluoro-4-iodobutane
SMILESFC(F)(F)CCCI
InChIInChI=1S/C4H6F3I/c5-4(6,7)2-1-3-8/h1-3H2
InChIKeyLNDGACQEAYKNOI-UHFFFAOYSA-N
MW237.99 g/mol
LogP2.76
Rot. Bonds2

About 1,1,1-trifluoro-4-iodobutane

1,1,1-trifluoro-4-iodobutane (PubChem CID 2775189) has the molecular formula C4H6F3I and a molecular weight of 237.99 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-iodobutane.

Molecular Properties

Compound Name1,1,1-trifluoro-4-iodobutane
PubChem CID2775189
Molecular FormulaC4H6F3I
Molecular Weight237.99 g/mol
Exact Mass237.95
IUPAC Name1,1,1-trifluoro-4-iodobutane
SMILESFC(F)(F)CCCI
InChIInChI=1S/C4H6F3I/c5-4(6,7)2-1-3-8/h1-3H2
InChIKeyLNDGACQEAYKNOI-UHFFFAOYSA-N
XLogP2.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.99
LogP ≤ 52.76
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-4-iodobutane?
The IUPAC name of 1,1,1-trifluoro-4-iodobutane (CID 2775189) is 1,1,1-trifluoro-4-iodobutane.
What is the SMILES notation for 1,1,1-trifluoro-4-iodobutane?
The canonical SMILES for 1,1,1-trifluoro-4-iodobutane is FC(F)(F)CCCI.
What is the InChIKey of 1,1,1-trifluoro-4-iodobutane?
The InChIKey is LNDGACQEAYKNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3I/c5-4(6,7)2-1-3-8/h1-3H2.
What are the key properties of 1,1,1-trifluoro-4-iodobutane?
1,1,1-trifluoro-4-iodobutane has a molecular weight of 237.99 g/mol, XLogP of 2.76, 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-4-iodobutane is sourced from PubChem (CID 2775189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).