(2S,4S)-1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)pentane

C6H6F7IO — CID 26985944

IUPAC(2S,4S)-1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)pentane
SMILESC[C@H](I)C[C@@](F)(OC(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F7IO/c1-3(14)2-4(7,5(8,9)10)15-6(11,12)13/h3H,2H2,1H3/t3-,4+/m0/s1
InChIKeyMGSMUGDXPQAOBJ-IUYQGCFVSA-N
MW354.00 g/mol
LogP3.96
Rot. Bonds3

About (2S,4S)-1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)pentane

(2S,4S)-1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)pentane (PubChem CID 26985944) has the molecular formula C6H6F7IO and a molecular weight of 354.00 g/mol. Its IUPAC name is (2S,4S)-1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)pentane.

Molecular Properties

Compound Name(2S,4S)-1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)pentane
PubChem CID26985944
Molecular FormulaC6H6F7IO
Molecular Weight354.00 g/mol
Exact Mass353.94
IUPAC Name(2S,4S)-1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)pentane
SMILESC[C@H](I)C[C@@](F)(OC(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F7IO/c1-3(14)2-4(7,5(8,9)10)15-6(11,12)13/h3H,2H2,1H3/t3-,4+/m0/s1
InChIKeyMGSMUGDXPQAOBJ-IUYQGCFVSA-N
XLogP3.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.00
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)pentane?
The IUPAC name of (2S,4S)-1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)pentane (CID 26985944) is (2S,4S)-1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)pentane.
What is the SMILES notation for (2S,4S)-1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)pentane?
The canonical SMILES for (2S,4S)-1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)pentane is C[C@H](I)C[C@@](F)(OC(F)(F)F)C(F)(F)F.
What is the InChIKey of (2S,4S)-1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)pentane?
The InChIKey is MGSMUGDXPQAOBJ-IUYQGCFVSA-N. The full InChI is InChI=1S/C6H6F7IO/c1-3(14)2-4(7,5(8,9)10)15-6(11,12)13/h3H,2H2,1H3/t3-,4+/m0/s1.
What are the key properties of (2S,4S)-1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)pentane?
(2S,4S)-1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)pentane has a molecular weight of 354.00 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)pentane is sourced from PubChem (CID 26985944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).