2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene

C12H10BrF7OS — CID 135024695

IUPAC2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene
SMILESCC(C)Oc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C12H10BrF7OS/c1-6(2)21-9-4-3-7(5-8(9)13)22-12(19,20)10(14,15)11(16,17)18/h3-6H,1-2H3
InChIKeyWWVSOTTZTONMIQ-UHFFFAOYSA-N
MW415.17 g/mol
LogP6.12
Rot. Bonds5

About 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene

2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene (PubChem CID 135024695) has the molecular formula C12H10BrF7OS and a molecular weight of 415.17 g/mol. Its IUPAC name is 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene.

Molecular Properties

Compound Name2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene
PubChem CID135024695
Molecular FormulaC12H10BrF7OS
Molecular Weight415.17 g/mol
Exact Mass413.95
IUPAC Name2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene
SMILESCC(C)Oc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C12H10BrF7OS/c1-6(2)21-9-4-3-7(5-8(9)13)22-12(19,20)10(14,15)11(16,17)18/h3-6H,1-2H3
InChIKeyWWVSOTTZTONMIQ-UHFFFAOYSA-N
XLogP6.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.17
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-1-methoxy-4-(pentafluoro-lambda~6~-sulfanyl)benzene
CID 56960566
1-[2-Bromo-4-(trifluoromethylsulfonyl)phenoxy]-2,4-difluorobenzene
CID 117942593
2-[2-Bromo-4-(trifluoromethylsulfonyl)phenoxy]-1,3-difluorobenzene
CID 117947004
2-Bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-1-propan-2-yloxybenzene
CID 135024699
1-(2-Bromoethoxy)-4-(2,2,2-trifluoroethylsulfanyl)benzene
CID 13672260
1-(3-Bromopropoxy)-4-(2,2,2-trifluoroethylsulfanyl)benzene
CID 13672261
1-(4-Bromobutoxy)-4-(2,2,2-trifluoroethylsulfanyl)benzene
CID 13672262
1-(2-Bromoethoxy)-4-(trifluoromethylsulfanyl)benzene
CID 13672284
1-(3-Bromopropoxy)-4-(trifluoromethylsulfanyl)benzene
CID 13672285
1-(4-Bromobutoxy)-4-(trifluoromethylsulfanyl)benzene
CID 13672286
1-Bromo-5-(3,3-dibromoprop-2-enylsulfanyl)-3-fluoro-2-methoxybenzene
CID 18725416
1-Bromo-2,3,4,6-tetrafluoro-5-(4-methoxyphenyl)sulfanylbenzene
CID 21707606

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene?
The IUPAC name of 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene (CID 135024695) is 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene.
What is the SMILES notation for 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene?
The canonical SMILES for 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene is CC(C)Oc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene?
The InChIKey is WWVSOTTZTONMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF7OS/c1-6(2)21-9-4-3-7(5-8(9)13)22-12(19,20)10(14,15)11(16,17)18/h3-6H,1-2H3.
What are the key properties of 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene?
2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene has a molecular weight of 415.17 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1-propan-2-yloxybenzene is sourced from PubChem (CID 135024695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).