1,1,1-trifluoro-4-iodo-2,2-bis(trifluoromethyl)butane

C6H4F9I — CID 2759377

IUPAC1,1,1-trifluoro-4-iodo-2,2-bis(trifluoromethyl)butane
SMILESFC(F)(F)C(CCI)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F9I/c7-4(8,9)3(1-2-16,5(10,11)12)6(13,14)15/h1-2H2
InChIKeyGKBGDCARGTVCJU-UHFFFAOYSA-N
MW373.98 g/mol
LogP4.48
Rot. Bonds2

About 1,1,1-trifluoro-4-iodo-2,2-bis(trifluoromethyl)butane

1,1,1-trifluoro-4-iodo-2,2-bis(trifluoromethyl)butane (PubChem CID 2759377) has the molecular formula C6H4F9I and a molecular weight of 373.98 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-iodo-2,2-bis(trifluoromethyl)butane.

Molecular Properties

Compound Name1,1,1-trifluoro-4-iodo-2,2-bis(trifluoromethyl)butane
PubChem CID2759377
Molecular FormulaC6H4F9I
Molecular Weight373.98 g/mol
Exact Mass373.92
IUPAC Name1,1,1-trifluoro-4-iodo-2,2-bis(trifluoromethyl)butane
SMILESFC(F)(F)C(CCI)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F9I/c7-4(8,9)3(1-2-16,5(10,11)12)6(13,14)15/h1-2H2
InChIKeyGKBGDCARGTVCJU-UHFFFAOYSA-N
XLogP4.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.98
LogP ≤ 54.48
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-iodo-2,2-bis(trifluoromethyl)butane?
The IUPAC name of 1,1,1-trifluoro-4-iodo-2,2-bis(trifluoromethyl)butane (CID 2759377) is 1,1,1-trifluoro-4-iodo-2,2-bis(trifluoromethyl)butane.
What is the SMILES notation for 1,1,1-trifluoro-4-iodo-2,2-bis(trifluoromethyl)butane?
The canonical SMILES for 1,1,1-trifluoro-4-iodo-2,2-bis(trifluoromethyl)butane is FC(F)(F)C(CCI)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-iodo-2,2-bis(trifluoromethyl)butane?
The InChIKey is GKBGDCARGTVCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F9I/c7-4(8,9)3(1-2-16,5(10,11)12)6(13,14)15/h1-2H2.
What are the key properties of 1,1,1-trifluoro-4-iodo-2,2-bis(trifluoromethyl)butane?
1,1,1-trifluoro-4-iodo-2,2-bis(trifluoromethyl)butane has a molecular weight of 373.98 g/mol, XLogP of 4.48, 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-iodo-2,2-bis(trifluoromethyl)butane is sourced from PubChem (CID 2759377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).