2-(3-bromopropyl)-1-(difluoromethoxy)-3-(trifluoromethylsulfanyl)benzene

C11H10BrF5OS — CID 166641262

IUPAC2-(3-bromopropyl)-1-(difluoromethoxy)-3-(trifluoromethylsulfanyl)benzene
SMILESFC(F)Oc1cccc(SC(F)(F)F)c1CCCBr
InChIInChI=1S/C11H10BrF5OS/c12-6-2-3-7-8(18-10(13)14)4-1-5-9(7)19-11(15,16)17/h1,4-5,10H,2-3,6H2
InChIKeyDDYLGGWHHMNSTC-UHFFFAOYSA-N
MW365.16 g/mol
LogP5.23
Rot. Bonds6

About 2-(3-bromopropyl)-1-(difluoromethoxy)-3-(trifluoromethylsulfanyl)benzene

2-(3-bromopropyl)-1-(difluoromethoxy)-3-(trifluoromethylsulfanyl)benzene (PubChem CID 166641262) has the molecular formula C11H10BrF5OS and a molecular weight of 365.16 g/mol. Its IUPAC name is 2-(3-bromopropyl)-1-(difluoromethoxy)-3-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name2-(3-bromopropyl)-1-(difluoromethoxy)-3-(trifluoromethylsulfanyl)benzene
PubChem CID166641262
Molecular FormulaC11H10BrF5OS
Molecular Weight365.16 g/mol
Exact Mass363.96
IUPAC Name2-(3-bromopropyl)-1-(difluoromethoxy)-3-(trifluoromethylsulfanyl)benzene
SMILESFC(F)Oc1cccc(SC(F)(F)F)c1CCCBr
InChIInChI=1S/C11H10BrF5OS/c12-6-2-3-7-8(18-10(13)14)4-1-5-9(7)19-11(15,16)17/h1,4-5,10H,2-3,6H2
InChIKeyDDYLGGWHHMNSTC-UHFFFAOYSA-N
XLogP5.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.16
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromopropyl)-2-iodo-3-(trifluoromethylsulfanyl)benzene
CID 118809748
2-(3-chloropropyl)-1-(difluoromethoxy)-3-(trifluoromethyl)benzene
CID 118819842
1-(3-bromopropyl)-3-(difluoromethoxy)-2-methoxybenzene
CID 118842066
1-chloro-2-(3-chloropropyl)-3-(difluoromethoxy)benzene
CID 118836110
1,3-bis(difluoromethoxy)-2-methylbenzene;ethane
CID 145191188
methyl 2-(3-bromopropyl)-6-(difluoromethoxy)benzoate
CID 134649446
1,5-dibromo-2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)benzene
CID 118824768
1-(difluoromethoxy)-2,3-difluoro-4-(trifluoromethylsulfanyl)benzene
CID 166641332
1-(difluoromethoxy)-2-ethyl-3-methylbenzene
CID 118269125
2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene
CID 118841491
4-(3-bromopropyl)-1-fluoro-2-(trifluoromethylsulfanyl)benzene
CID 166641369
3-[2-iodo-6-(trifluoromethylsulfanyl)phenyl]propanal
CID 134638522

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-1-(difluoromethoxy)-3-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 2-(3-bromopropyl)-1-(difluoromethoxy)-3-(trifluoromethylsulfanyl)benzene (CID 166641262) is 2-(3-bromopropyl)-1-(difluoromethoxy)-3-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 2-(3-bromopropyl)-1-(difluoromethoxy)-3-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 2-(3-bromopropyl)-1-(difluoromethoxy)-3-(trifluoromethylsulfanyl)benzene is FC(F)Oc1cccc(SC(F)(F)F)c1CCCBr.
What is the InChIKey of 2-(3-bromopropyl)-1-(difluoromethoxy)-3-(trifluoromethylsulfanyl)benzene?
The InChIKey is DDYLGGWHHMNSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF5OS/c12-6-2-3-7-8(18-10(13)14)4-1-5-9(7)19-11(15,16)17/h1,4-5,10H,2-3,6H2.
What are the key properties of 2-(3-bromopropyl)-1-(difluoromethoxy)-3-(trifluoromethylsulfanyl)benzene?
2-(3-bromopropyl)-1-(difluoromethoxy)-3-(trifluoromethylsulfanyl)benzene has a molecular weight of 365.16 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-1-(difluoromethoxy)-3-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 166641262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).