4-(3-bromopropyl)-2-(chloromethyl)-1-(trifluoromethylsulfanyl)benzene

C11H11BrClF3S — CID 134628653

IUPAC4-(3-bromopropyl)-2-(chloromethyl)-1-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1ccc(CCCBr)cc1CCl
InChIInChI=1S/C11H11BrClF3S/c12-5-1-2-8-3-4-10(9(6-8)7-13)17-11(14,15)16/h3-4,6H,1-2,5,7H2
InChIKeyXHSRNXNSSFLHHK-UHFFFAOYSA-N
MW347.63 g/mol
LogP5.36
Rot. Bonds5

About 4-(3-bromopropyl)-2-(chloromethyl)-1-(trifluoromethylsulfanyl)benzene

4-(3-bromopropyl)-2-(chloromethyl)-1-(trifluoromethylsulfanyl)benzene (PubChem CID 134628653) has the molecular formula C11H11BrClF3S and a molecular weight of 347.63 g/mol. Its IUPAC name is 4-(3-bromopropyl)-2-(chloromethyl)-1-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name4-(3-bromopropyl)-2-(chloromethyl)-1-(trifluoromethylsulfanyl)benzene
PubChem CID134628653
Molecular FormulaC11H11BrClF3S
Molecular Weight347.63 g/mol
Exact Mass345.94
IUPAC Name4-(3-bromopropyl)-2-(chloromethyl)-1-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1ccc(CCCBr)cc1CCl
InChIInChI=1S/C11H11BrClF3S/c12-5-1-2-8-3-4-10(9(6-8)7-13)17-11(14,15)16/h3-4,6H,1-2,5,7H2
InChIKeyXHSRNXNSSFLHHK-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.63
LogP ≤ 55.36
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

2-(chloromethyl)-4-(3-chloropropyl)-1-(trifluoromethylsulfanyl)benzene
CID 134628678
4-(3-bromopropyl)-1-fluoro-2-(trifluoromethylsulfanyl)benzene
CID 166641369
4-(3-bromopropyl)-2-(chloromethyl)-1-methylbenzene
CID 131431431
2-(chloromethyl)-4-(3-chloropropyl)-1-methylsulfanylbenzene
CID 131625677
1-bromo-3-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641164
1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640694
1-[3-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640703
1-(3-bromopropyl)-2-iodo-3-(trifluoromethylsulfanyl)benzene
CID 118809748
1-bromo-4-(3-bromopropyl)-2-(fluoromethyl)benzene
CID 119024034
1-bromo-3-(3-bromopropyl)-5-(trifluoromethylsulfanyl)benzene
CID 118847353
4-(3-chloropropyl)-1-nitro-2-(trifluoromethylsulfanyl)benzene
CID 118849228
1-(3-bromopropyl)-2-fluoro-4-(trifluoromethylsulfanyl)benzene
CID 118854823

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopropyl)-2-(chloromethyl)-1-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 4-(3-bromopropyl)-2-(chloromethyl)-1-(trifluoromethylsulfanyl)benzene (CID 134628653) is 4-(3-bromopropyl)-2-(chloromethyl)-1-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 4-(3-bromopropyl)-2-(chloromethyl)-1-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 4-(3-bromopropyl)-2-(chloromethyl)-1-(trifluoromethylsulfanyl)benzene is FC(F)(F)Sc1ccc(CCCBr)cc1CCl.
What is the InChIKey of 4-(3-bromopropyl)-2-(chloromethyl)-1-(trifluoromethylsulfanyl)benzene?
The InChIKey is XHSRNXNSSFLHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClF3S/c12-5-1-2-8-3-4-10(9(6-8)7-13)17-11(14,15)16/h3-4,6H,1-2,5,7H2.
What are the key properties of 4-(3-bromopropyl)-2-(chloromethyl)-1-(trifluoromethylsulfanyl)benzene?
4-(3-bromopropyl)-2-(chloromethyl)-1-(trifluoromethylsulfanyl)benzene has a molecular weight of 347.63 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopropyl)-2-(chloromethyl)-1-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 134628653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).