1-bromo-1,1,2,2,3,4,4,4-octafluoro-3-iodobutane

C4BrF8I — CID 175577524

IUPAC1-bromo-1,1,2,2,3,4,4,4-octafluoro-3-iodobutane
SMILESFC(F)(F)C(F)(I)C(F)(F)C(F)(F)Br
InChIInChI=1S/C4BrF8I/c5-3(9,10)1(6,7)2(8,14)4(11,12)13
InChIKeyIIUUBMNEWOATJK-UHFFFAOYSA-N
MW406.84 g/mol
LogP4.27
Rot. Bonds2

About 1-bromo-1,1,2,2,3,4,4,4-octafluoro-3-iodobutane

1-bromo-1,1,2,2,3,4,4,4-octafluoro-3-iodobutane (PubChem CID 175577524) has the molecular formula C4BrF8I and a molecular weight of 406.84 g/mol. Its IUPAC name is 1-bromo-1,1,2,2,3,4,4,4-octafluoro-3-iodobutane.

Molecular Properties

Compound Name1-bromo-1,1,2,2,3,4,4,4-octafluoro-3-iodobutane
PubChem CID175577524
Molecular FormulaC4BrF8I
Molecular Weight406.84 g/mol
Exact Mass405.81
IUPAC Name1-bromo-1,1,2,2,3,4,4,4-octafluoro-3-iodobutane
SMILESFC(F)(F)C(F)(I)C(F)(F)C(F)(F)Br
InChIInChI=1S/C4BrF8I/c5-3(9,10)1(6,7)2(8,14)4(11,12)13
InChIKeyIIUUBMNEWOATJK-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.84
LogP ≤ 54.27
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-hentriacontafluoro-14-iodopentadecane
CID 156790001
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-pentacosafluoro-11-iodododecane
CID 87743643
1-bromo-1,1,3,3,3-pentafluoro-2-iodo-2-(trifluoromethyl)propane
CID 22613612
1,1,3-tribromo-1,2,2,3,3-pentafluoropropane
CID 15186175
1,6-dibromo-1,1,2,2,3,3,4,4,5,5,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-dotriacontafluorohexadecane
CID 152609331
(2R)-2-bromo-1,1,1-trifluoro-2-iodopropane
CID 95757028
1,2,2-tribromo-3,3,3-trifluoro-1,1-diiodopropane
CID 175096887
CID 175811708
CID 175811708
1,1,1,2,2,3,3,4,4,4-decafluorobutane;hydrofluoride
CID 175814235
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane;1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
CID 22712913
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratetracontafluorohenicosane
CID 141072652
1-bromo-3,4-dichloro-1,1,2,2,3,4,4-heptafluorobutane
CID 139890181

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,1,2,2,3,4,4,4-octafluoro-3-iodobutane?
The IUPAC name of 1-bromo-1,1,2,2,3,4,4,4-octafluoro-3-iodobutane (CID 175577524) is 1-bromo-1,1,2,2,3,4,4,4-octafluoro-3-iodobutane.
What is the SMILES notation for 1-bromo-1,1,2,2,3,4,4,4-octafluoro-3-iodobutane?
The canonical SMILES for 1-bromo-1,1,2,2,3,4,4,4-octafluoro-3-iodobutane is FC(F)(F)C(F)(I)C(F)(F)C(F)(F)Br.
What is the InChIKey of 1-bromo-1,1,2,2,3,4,4,4-octafluoro-3-iodobutane?
The InChIKey is IIUUBMNEWOATJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4BrF8I/c5-3(9,10)1(6,7)2(8,14)4(11,12)13.
What are the key properties of 1-bromo-1,1,2,2,3,4,4,4-octafluoro-3-iodobutane?
1-bromo-1,1,2,2,3,4,4,4-octafluoro-3-iodobutane has a molecular weight of 406.84 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,1,2,2,3,4,4,4-octafluoro-3-iodobutane is sourced from PubChem (CID 175577524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).