6-bromo-2-[6-bromo-1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl]oxy-1,1,1-trifluoro-2-(trifluoromethyl)hexane

C14H16Br2F12O — CID 88672271

IUPAC6-bromo-2-[6-bromo-1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl]oxy-1,1,1-trifluoro-2-(trifluoromethyl)hexane
SMILESFC(F)(F)C(CCCCBr)(OC(CCCCBr)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H16Br2F12O/c15-7-3-1-5-9(11(17,18)19,12(20,21)22)29-10(13(23,24)25,14(26,27)28)6-2-4-8-16/h1-8H2
InChIKeyCJSMVEKHBOSPHS-UHFFFAOYSA-N
MW588.06 g/mol
LogP7.86
Rot. Bonds10

About 6-bromo-2-[6-bromo-1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl]oxy-1,1,1-trifluoro-2-(trifluoromethyl)hexane

6-bromo-2-[6-bromo-1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl]oxy-1,1,1-trifluoro-2-(trifluoromethyl)hexane (PubChem CID 88672271) has the molecular formula C14H16Br2F12O and a molecular weight of 588.06 g/mol. Its IUPAC name is 6-bromo-2-[6-bromo-1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl]oxy-1,1,1-trifluoro-2-(trifluoromethyl)hexane.

Molecular Properties

Compound Name6-bromo-2-[6-bromo-1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl]oxy-1,1,1-trifluoro-2-(trifluoromethyl)hexane
PubChem CID88672271
Molecular FormulaC14H16Br2F12O
Molecular Weight588.06 g/mol
Exact Mass585.94
IUPAC Name6-bromo-2-[6-bromo-1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl]oxy-1,1,1-trifluoro-2-(trifluoromethyl)hexane
SMILESFC(F)(F)C(CCCCBr)(OC(CCCCBr)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H16Br2F12O/c15-7-3-1-5-9(11(17,18)19,12(20,21)22)29-10(13(23,24)25,14(26,27)28)6-2-4-8-16/h1-8H2
InChIKeyCJSMVEKHBOSPHS-UHFFFAOYSA-N
XLogP7.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.06
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1,1,1-trifluoropentane chloride
CID 158477486
14-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorotetradecane
CID 59389719
17-bromo-1,1,1,7,7-pentafluoroheptadecane
CID 20549339
1,5-dibromo-5-fluorononane
CID 154211577
11-bromo-1,1,2,3,3-pentafluoroundec-1-ene
CID 10639618
6-bromohexyl 7,7,8,8,8-pentafluorooctyl carbonate
CID 167145010
1-bromo-9-(5,5,5-trifluoropentylsulfanyl)nonane
CID 177335602
ethyl 6-bromo-2,2-difluorohexanoate
CID 71371141
2-(3-bromopropoxy)-1,1,1,2,3,3,3-heptafluoropropane
CID 59689354
11-bromo-1,1,1-trifluoroundecan-6-one
CID 125481301
1-bromo-4-fluoro-4-methylpentane
CID 19966831
1-bromo-7,7-dimethyloctane
CID 18985391

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[6-bromo-1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl]oxy-1,1,1-trifluoro-2-(trifluoromethyl)hexane?
The IUPAC name of 6-bromo-2-[6-bromo-1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl]oxy-1,1,1-trifluoro-2-(trifluoromethyl)hexane (CID 88672271) is 6-bromo-2-[6-bromo-1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl]oxy-1,1,1-trifluoro-2-(trifluoromethyl)hexane.
What is the SMILES notation for 6-bromo-2-[6-bromo-1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl]oxy-1,1,1-trifluoro-2-(trifluoromethyl)hexane?
The canonical SMILES for 6-bromo-2-[6-bromo-1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl]oxy-1,1,1-trifluoro-2-(trifluoromethyl)hexane is FC(F)(F)C(CCCCBr)(OC(CCCCBr)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 6-bromo-2-[6-bromo-1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl]oxy-1,1,1-trifluoro-2-(trifluoromethyl)hexane?
The InChIKey is CJSMVEKHBOSPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2F12O/c15-7-3-1-5-9(11(17,18)19,12(20,21)22)29-10(13(23,24)25,14(26,27)28)6-2-4-8-16/h1-8H2.
What are the key properties of 6-bromo-2-[6-bromo-1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl]oxy-1,1,1-trifluoro-2-(trifluoromethyl)hexane?
6-bromo-2-[6-bromo-1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl]oxy-1,1,1-trifluoro-2-(trifluoromethyl)hexane has a molecular weight of 588.06 g/mol, XLogP of 7.86, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[6-bromo-1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl]oxy-1,1,1-trifluoro-2-(trifluoromethyl)hexane is sourced from PubChem (CID 88672271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).