1-bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]benzene

C13H6BrF13 — CID 10719829

IUPAC1-bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(Cc1ccc(Br)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H6BrF13/c14-7-3-1-6(2-4-7)5-8(11(19,20)21,12(22,23)24)9(15,16)10(17,18)13(25,26)27/h1-4H,5H2
InChIKeyXNXSDDUAQKULBW-UHFFFAOYSA-N
MW489.07 g/mol
LogP6.94
Rot. Bonds4

About 1-bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]benzene

1-bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]benzene (PubChem CID 10719829) has the molecular formula C13H6BrF13 and a molecular weight of 489.07 g/mol. Its IUPAC name is 1-bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]benzene
PubChem CID10719829
Molecular FormulaC13H6BrF13
Molecular Weight489.07 g/mol
Exact Mass487.94
IUPAC Name1-bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(Cc1ccc(Br)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H6BrF13/c14-7-3-1-6(2-4-7)5-8(11(19,20)21,12(22,23)24)9(15,16)10(17,18)13(25,26)27/h1-4H,5H2
InChIKeyXNXSDDUAQKULBW-UHFFFAOYSA-N
XLogP6.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.07
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Bromo-4-ethylbenzene
CID 15313
4-Bromostyrene
CID 16263
Benzene, 1-bromo-2-(trifluoromethyl)-
CID 9806
4-Bromo-2-fluorobenzyl bromide
CID 2733660
1-Bromo-4-propylbenzene
CID 136374
1-Bromo-3,5-bis(trifluoromethyl)benzene
CID 67602
Benzene, 1-bromo-3-(trifluoromethyl)-
CID 9817
1-Bromo-4-isopropylbenzene
CID 11462
Benzene, 1-bromo-4-(trifluoromethyl)-
CID 67872
1-Bromo-4-tert-butylbenzene
CID 77595
4-Bromo-4'-fluoro-1,1'-biphenyl
CID 96882
1-Bromo-4-(difluoromethyl)benzene
CID 2761183

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]benzene?
The IUPAC name of 1-bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]benzene (CID 10719829) is 1-bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]benzene.
What is the SMILES notation for 1-bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]benzene?
The canonical SMILES for 1-bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]benzene is FC(F)(F)C(F)(F)C(F)(F)C(Cc1ccc(Br)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]benzene?
The InChIKey is XNXSDDUAQKULBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF13/c14-7-3-1-6(2-4-7)5-8(11(19,20)21,12(22,23)24)9(15,16)10(17,18)13(25,26)27/h1-4H,5H2.
What are the key properties of 1-bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]benzene?
1-bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]benzene has a molecular weight of 489.07 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]benzene is sourced from PubChem (CID 10719829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).