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

C16Br2F32 — CID 152609331

IUPAC1,6-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
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Br)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br
InChIInChI=1S/C16Br2F32/c17-1(19,3(22,23)5(26,27)11(38,39)13(42,43)15(18,46)47)2(20,21)4(24,25)6(28,29)7(30,31)8(32,33)9(34,35)10(36,37)12(40,41)14(44,45)16(48,49)50
InChIKeyYZEJFZAAIZHTPA-UHFFFAOYSA-N
MW959.92 g/mol
LogP11.86
Rot. Bonds14

About 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

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 (PubChem CID 152609331) has the molecular formula C16Br2F32 and a molecular weight of 959.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,6-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
PubChem CID152609331
Molecular FormulaC16Br2F32
Molecular Weight959.92 g/mol
Exact Mass957.79
IUPAC Name1,6-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
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Br)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br
InChIInChI=1S/C16Br2F32/c17-1(19,3(22,23)5(26,27)11(38,39)13(42,43)15(18,46)47)2(20,21)4(24,25)6(28,29)7(30,31)8(32,33)9(34,35)10(36,37)12(40,41)14(44,45)16(48,49)50
InChIKeyYZEJFZAAIZHTPA-UHFFFAOYSA-N
XLogP11.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.92
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;hydrochloride
CID 172708323
(3R,5R)-3,5,8-tribromo-2,2,3,4,4,5,6,6,7,7,8,8-dodecafluorooctanenitrile
CID 98117638
3-bromo-2-[3-bromo-1,1,1,3,4,4,5,5,6,6,6-undecafluoro-2-(trifluoromethyl)hexan-2-yl]oxy-1,1,1,3,4,4,5,5,6,6,6-undecafluoro-2-(trifluoromethyl)hexane
CID 88521020
CID 175811708
CID 175811708
1,1,1,2,2,3,3,4,4,4-decafluorobutane;hydrofluoride
CID 175814235
1,1,3-tribromo-1,2,2,3,3-pentafluoropropane
CID 15186175
1,1,2,2,3,3,4,4,4-nonafluorobutyl-tris(trifluoromethoxy)silane
CID 87608961
1,1,1,2,2,3,3,4,4,5,5,5-dodecafluoropentane;thiophene
CID 138676934
1-bromo-1,1,2,2,3,4,4,4-octafluoro-3-iodobutane
CID 175577524
2-bromo-1-chloro-1,1,2,3,3,4,4,4-octafluorobutane
CID 154151123

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Br)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br.
What is the InChIKey of 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?
The InChIKey is YZEJFZAAIZHTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16Br2F32/c17-1(19,3(22,23)5(26,27)11(38,39)13(42,43)15(18,46)47)2(20,21)4(24,25)6(28,29)7(30,31)8(32,33)9(34,35)10(36,37)12(40,41)14(44,45)16(48,49)50.
What are the key properties of 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?
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 has a molecular weight of 959.92 g/mol, XLogP of 11.86, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 152609331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).