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

C5H4F7IO — CID 2776771

IUPAC1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)butane
SMILESFC(F)(F)OC(F)(CCI)C(F)(F)F
InChIInChI=1S/C5H4F7IO/c6-3(1-2-13,4(7,8)9)14-5(10,11)12/h1-2H2
InChIKeyHNXWCMICEMCXCV-UHFFFAOYSA-N
MW339.98 g/mol
LogP3.58
Rot. Bonds3

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

1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)butane (PubChem CID 2776771) has the molecular formula C5H4F7IO and a molecular weight of 339.98 g/mol. Its IUPAC name is 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)butane.

Molecular Properties

Compound Name1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)butane
PubChem CID2776771
Molecular FormulaC5H4F7IO
Molecular Weight339.98 g/mol
Exact Mass339.92
IUPAC Name1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)butane
SMILESFC(F)(F)OC(F)(CCI)C(F)(F)F
InChIInChI=1S/C5H4F7IO/c6-3(1-2-13,4(7,8)9)14-5(10,11)12/h1-2H2
InChIKeyHNXWCMICEMCXCV-UHFFFAOYSA-N
XLogP3.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.98
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)pentane
CID 26985944
(3R)-1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)pentane
CID 97291082
(2S,4S)-4,5,5,5-tetrafluoro-2-iodo-4-(trifluoromethoxy)pentan-1-ol
CID 7021687
4,5,5,5-tetrafluoro-4-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethoxy)propoxy]propoxy]pentan-1-ol
CID 151641249
4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pentan-2-one
CID 2776783
(2S)-2-[(2S)-2,3,3,3-tetrafluoro-2-(trifluoromethoxy)propyl]oxirane
CID 40501241
1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)octane
CID 2782599
1,1,1-trifluoro-2,2,2-tris(trifluoromethoxy)ethane
CID 140581421
(2,2-difluoro-4-iodobutanoyl) 2,2-difluoro-4-iodobutanoate
CID 54320664
1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane;3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-thiol
CID 158646492
1,1,1,2,3,3-hexafluoro-3-(1,2,2,2-tetrafluoro-1-iodoethoxy)-2-(trifluoromethoxy)propane
CID 169224794
lithium;hydride;trifluoro(trifluoromethoxy)methane
CID 175091169

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)butane?
The IUPAC name of 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)butane (CID 2776771) is 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)butane.
What is the SMILES notation for 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)butane?
The canonical SMILES for 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)butane is FC(F)(F)OC(F)(CCI)C(F)(F)F.
What is the InChIKey of 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)butane?
The InChIKey is HNXWCMICEMCXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F7IO/c6-3(1-2-13,4(7,8)9)14-5(10,11)12/h1-2H2.
What are the key properties of 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)butane?
1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)butane has a molecular weight of 339.98 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)butane is sourced from PubChem (CID 2776771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).