1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane

C5H4F7I — CID 629659

IUPAC1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane
SMILESFC(F)(F)C(F)(CCI)C(F)(F)F
InChIInChI=1S/C5H4F7I/c6-3(1-2-13,4(7,8)9)5(10,11)12/h1-2H2
InChIKeyNRVDKMYDLZBFEH-UHFFFAOYSA-N
MW323.98 g/mol
LogP3.64
Rot. Bonds2

About 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane

1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane (PubChem CID 629659) has the molecular formula C5H4F7I and a molecular weight of 323.98 g/mol. Its IUPAC name is 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane.

Molecular Properties

Compound Name1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane
PubChem CID629659
Molecular FormulaC5H4F7I
Molecular Weight323.98 g/mol
Exact Mass323.92
IUPAC Name1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane
SMILESFC(F)(F)C(F)(CCI)C(F)(F)F
InChIInChI=1S/C5H4F7I/c6-3(1-2-13,4(7,8)9)5(10,11)12/h1-2H2
InChIKeyNRVDKMYDLZBFEH-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.98
LogP ≤ 53.64
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 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane?
The IUPAC name of 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane (CID 629659) is 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane.
What is the SMILES notation for 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane?
The canonical SMILES for 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane is FC(F)(F)C(F)(CCI)C(F)(F)F.
What is the InChIKey of 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane?
The InChIKey is NRVDKMYDLZBFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F7I/c6-3(1-2-13,4(7,8)9)5(10,11)12/h1-2H2.
What are the key properties of 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane?
1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane has a molecular weight of 323.98 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane is sourced from PubChem (CID 629659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).