1-bromo-3-(3-bromopropyl)-5-(trifluoromethylsulfanyl)benzene

C10H9Br2F3S — CID 118847353

IUPAC1-bromo-3-(3-bromopropyl)-5-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1cc(Br)cc(CCCBr)c1
InChIInChI=1S/C10H9Br2F3S/c11-3-1-2-7-4-8(12)6-9(5-7)16-10(13,14)15/h4-6H,1-3H2
InChIKeyIGDKNJVWCYBMLV-UHFFFAOYSA-N
MW378.05 g/mol
LogP5.39
Rot. Bonds4

About 1-bromo-3-(3-bromopropyl)-5-(trifluoromethylsulfanyl)benzene

1-bromo-3-(3-bromopropyl)-5-(trifluoromethylsulfanyl)benzene (PubChem CID 118847353) has the molecular formula C10H9Br2F3S and a molecular weight of 378.05 g/mol. Its IUPAC name is 1-bromo-3-(3-bromopropyl)-5-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(3-bromopropyl)-5-(trifluoromethylsulfanyl)benzene
PubChem CID118847353
Molecular FormulaC10H9Br2F3S
Molecular Weight378.05 g/mol
Exact Mass375.87
IUPAC Name1-bromo-3-(3-bromopropyl)-5-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1cc(Br)cc(CCCBr)c1
InChIInChI=1S/C10H9Br2F3S/c11-3-1-2-7-4-8(12)6-9(5-7)16-10(13,14)15/h4-6H,1-3H2
InChIKeyIGDKNJVWCYBMLV-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.05
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromopropyl)-2-fluoro-4-(trifluoromethylsulfanyl)benzene
CID 118854823
1-(3-chloropropyl)-3-ethyl-5-(trifluoromethylsulfanyl)benzene
CID 166640920
1-(3-chloropropyl)-3-iodo-5-(trifluoromethylsulfanyl)benzene
CID 134638535
4-(3-bromopropyl)-1-fluoro-2-(trifluoromethylsulfanyl)benzene
CID 166641369
1-(3-bromopropyl)-2-methyl-4-(trifluoromethylsulfanyl)benzene
CID 118802646
3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanenitrile
CID 166641208
1-bromo-3-(3-bromopropyl)-5-(fluoromethoxy)benzene
CID 118841697
4-(3-bromopropyl)-2-(chloromethyl)-1-(trifluoromethylsulfanyl)benzene
CID 134628653
3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 166641421
5-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine
CID 123581851
1,3-dibromo-5-(1,1,2,2,2-pentafluoroethylsulfanyl)benzene
CID 91360120
1-(3-bromopropyl)-3,5-difluorobenzene
CID 53433983

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-bromopropyl)-5-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-bromo-3-(3-bromopropyl)-5-(trifluoromethylsulfanyl)benzene (CID 118847353) is 1-bromo-3-(3-bromopropyl)-5-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-bromo-3-(3-bromopropyl)-5-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-bromo-3-(3-bromopropyl)-5-(trifluoromethylsulfanyl)benzene is FC(F)(F)Sc1cc(Br)cc(CCCBr)c1.
What is the InChIKey of 1-bromo-3-(3-bromopropyl)-5-(trifluoromethylsulfanyl)benzene?
The InChIKey is IGDKNJVWCYBMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2F3S/c11-3-1-2-7-4-8(12)6-9(5-7)16-10(13,14)15/h4-6H,1-3H2.
What are the key properties of 1-bromo-3-(3-bromopropyl)-5-(trifluoromethylsulfanyl)benzene?
1-bromo-3-(3-bromopropyl)-5-(trifluoromethylsulfanyl)benzene has a molecular weight of 378.05 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-bromopropyl)-5-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 118847353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).