(4-bromo-3,3,4,4-tetrafluorobutyl) 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate

C11H8BrF13O3 — CID 99769714

IUPAC(4-bromo-3,3,4,4-tetrafluorobutyl) 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate
SMILESO=C(OCCC(F)(F)C(F)(F)Br)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H8BrF13O3/c12-10(21,22)7(15,16)2-4-28-5(26)27-3-1-6(13,14)8(17,18)9(19,20)11(23,24)25/h1-4H2
InChIKeyNBMCUJSQJZMTKT-UHFFFAOYSA-N
MW515.06 g/mol
LogP6.01
Rot. Bonds9

About (4-bromo-3,3,4,4-tetrafluorobutyl) 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate

(4-bromo-3,3,4,4-tetrafluorobutyl) 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate (PubChem CID 99769714) has the molecular formula C11H8BrF13O3 and a molecular weight of 515.06 g/mol. Its IUPAC name is (4-bromo-3,3,4,4-tetrafluorobutyl) 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate.

Molecular Properties

Compound Name(4-bromo-3,3,4,4-tetrafluorobutyl) 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate
PubChem CID99769714
Molecular FormulaC11H8BrF13O3
Molecular Weight515.06 g/mol
Exact Mass513.94
IUPAC Name(4-bromo-3,3,4,4-tetrafluorobutyl) 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate
SMILESO=C(OCCC(F)(F)C(F)(F)Br)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H8BrF13O3/c12-10(21,22)7(15,16)2-4-28-5(26)27-3-1-6(13,14)8(17,18)9(19,20)11(23,24)25/h1-4H2
InChIKeyNBMCUJSQJZMTKT-UHFFFAOYSA-N
XLogP6.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.06
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate
CID 99769637
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-aminocarbamate
CID 177125212
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 88941429
bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) but-2-enedioate
CID 2782231
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
(2,5-dihydroxypyrrol-1-yl) 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl carbonate
CID 123906704
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate
CID 88547820
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-ethylcarbamate
CID 173413650
4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-4-oxobut-2-enoic acid
CID 90945500
3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate
CID 87321833
bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate
CID 86219112

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3,3,4,4-tetrafluorobutyl) 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate?
The IUPAC name of (4-bromo-3,3,4,4-tetrafluorobutyl) 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate (CID 99769714) is (4-bromo-3,3,4,4-tetrafluorobutyl) 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate.
What is the SMILES notation for (4-bromo-3,3,4,4-tetrafluorobutyl) 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate?
The canonical SMILES for (4-bromo-3,3,4,4-tetrafluorobutyl) 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate is O=C(OCCC(F)(F)C(F)(F)Br)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4-bromo-3,3,4,4-tetrafluorobutyl) 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate?
The InChIKey is NBMCUJSQJZMTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF13O3/c12-10(21,22)7(15,16)2-4-28-5(26)27-3-1-6(13,14)8(17,18)9(19,20)11(23,24)25/h1-4H2.
What are the key properties of (4-bromo-3,3,4,4-tetrafluorobutyl) 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate?
(4-bromo-3,3,4,4-tetrafluorobutyl) 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate has a molecular weight of 515.06 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,3,4,4-tetrafluorobutyl) 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate is sourced from PubChem (CID 99769714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).