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

C14Br2F28O — CID 88521020

IUPAC3-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
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(Br)C(OC(C(F)(F)F)(C(F)(F)F)C(F)(Br)C(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14Br2F28O/c15-3(17,5(19,20)7(23,24)13(39,40)41)1(9(27,28)29,10(30,31)32)45-2(11(33,34)35,12(36,37)38)4(16,18)6(21,22)8(25,26)14(42,43)44
InChIKeyKIRSRIFCMGEDCL-UHFFFAOYSA-N
MW875.90 g/mol
LogP10.52
Rot. Bonds8

About 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

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 (PubChem CID 88521020) has the molecular formula C14Br2F28O and a molecular weight of 875.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID88521020
Molecular FormulaC14Br2F28O
Molecular Weight875.90 g/mol
Exact Mass873.79
IUPAC Name3-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
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(Br)C(OC(C(F)(F)F)(C(F)(F)F)C(F)(Br)C(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14Br2F28O/c15-3(17,5(19,20)7(23,24)13(39,40)41)1(9(27,28)29,10(30,31)32)45-2(11(33,34)35,12(36,37)38)4(16,18)6(21,22)8(25,26)14(42,43)44
InChIKeyKIRSRIFCMGEDCL-UHFFFAOYSA-N
XLogP10.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.90
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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5-(2,3,3,4,4,5,5,6,6,6-decafluorohexan-2-yloxy)-1,1,1,2,2,3,3,4,4,5-decafluorohexane
CID 155147348
1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yloxy)hexane
CID 13450994
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
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CID 141072652
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)decane
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)(F)C(F)(F)C(F)(F)C(F)(Br)C(OC(C(F)(F)F)(C(F)(F)F)C(F)(Br)C(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is KIRSRIFCMGEDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14Br2F28O/c15-3(17,5(19,20)7(23,24)13(39,40)41)1(9(27,28)29,10(30,31)32)45-2(11(33,34)35,12(36,37)38)4(16,18)6(21,22)8(25,26)14(42,43)44.
What are the key properties of 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?
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 has a molecular weight of 875.90 g/mol, XLogP of 10.52, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88521020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).