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

C5H4F7I — CID 58915570

IUPAC1,1,1,4-tetrafluoro-4-iodo-2-(trifluoromethyl)butane
SMILESFC(I)CC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H4F7I/c6-3(13)1-2(4(7,8)9)5(10,11)12/h2-3H,1H2
InChIKeyLRRPTINXOXBSFS-UHFFFAOYSA-N
MW323.98 g/mol
LogP3.85
Rot. Bonds2

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

1,1,1,4-tetrafluoro-4-iodo-2-(trifluoromethyl)butane (PubChem CID 58915570) has the molecular formula C5H4F7I and a molecular weight of 323.98 g/mol. Its IUPAC name is 1,1,1,4-tetrafluoro-4-iodo-2-(trifluoromethyl)butane.

Molecular Properties

Compound Name1,1,1,4-tetrafluoro-4-iodo-2-(trifluoromethyl)butane
PubChem CID58915570
Molecular FormulaC5H4F7I
Molecular Weight323.98 g/mol
Exact Mass323.92
IUPAC Name1,1,1,4-tetrafluoro-4-iodo-2-(trifluoromethyl)butane
SMILESFC(I)CC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H4F7I/c6-3(13)1-2(4(7,8)9)5(10,11)12/h2-3H,1H2
InChIKeyLRRPTINXOXBSFS-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
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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Related Compounds

1,1,1,2-Tetrafluoro-4-iodo-2-(trifluoromethyl)butane
CID 629659
1,1,1-Trifluoro-4-iodo-2,2-bis(trifluoromethyl)butane
CID 2759377
2-(Iodomethyl)-1,1,1,3,3,3-hexafluoropropane
CID 3750672
1-Iodo-3-(trifluoromethyl)-1,1,3,4,4,4-hexafluorobutane
CID 58915552
1,1,1-Trifluoro-3-iodo-2-methylbutane
CID 12578241
1,1,1-Trifluoro-2-(iodomethyl)butane
CID 12578255
4,4,4-Trifluoro-3-methyl-1-iodo-butane
CID 19090856
1,1,1,3,3-Pentafluoro-3-iodo-2-methylpropane
CID 19781236
1,1,1,4,4-Pentafluoro-3-iodo-2-(trifluoromethyl)butane
CID 21459284
1,1,1,4,4,4-Hexafluoro-2-iodo-3-(trifluoromethyl)butane
CID 21459317
1,1,1,4,4-Pentafluoro-4-iodo-2-(trifluoromethyl)butane
CID 57234262
1,1,1,2-Tetrafluoro-5-iodo-2-(trifluoromethyl)pentane
CID 57695927

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4-tetrafluoro-4-iodo-2-(trifluoromethyl)butane?
The IUPAC name of 1,1,1,4-tetrafluoro-4-iodo-2-(trifluoromethyl)butane (CID 58915570) is 1,1,1,4-tetrafluoro-4-iodo-2-(trifluoromethyl)butane.
What is the SMILES notation for 1,1,1,4-tetrafluoro-4-iodo-2-(trifluoromethyl)butane?
The canonical SMILES for 1,1,1,4-tetrafluoro-4-iodo-2-(trifluoromethyl)butane is FC(I)CC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4-tetrafluoro-4-iodo-2-(trifluoromethyl)butane?
The InChIKey is LRRPTINXOXBSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F7I/c6-3(13)1-2(4(7,8)9)5(10,11)12/h2-3H,1H2.
What are the key properties of 1,1,1,4-tetrafluoro-4-iodo-2-(trifluoromethyl)butane?
1,1,1,4-tetrafluoro-4-iodo-2-(trifluoromethyl)butane has a molecular weight of 323.98 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4-tetrafluoro-4-iodo-2-(trifluoromethyl)butane is sourced from PubChem (CID 58915570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).