1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene

C11H12BrF3S — CID 43624662

IUPAC1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cccc(SCCCCBr)c1
InChIInChI=1S/C11H12BrF3S/c12-6-1-2-7-16-10-5-3-4-9(8-10)11(13,14)15/h3-5,8H,1-2,6-7H2
InChIKeyIOCMGBZOEUCKJF-UHFFFAOYSA-N
MW313.18 g/mol
LogP4.97
Rot. Bonds5

About 1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene

1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene (PubChem CID 43624662) has the molecular formula C11H12BrF3S and a molecular weight of 313.18 g/mol. Its IUPAC name is 1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene
PubChem CID43624662
Molecular FormulaC11H12BrF3S
Molecular Weight313.18 g/mol
Exact Mass311.98
IUPAC Name1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cccc(SCCCCBr)c1
InChIInChI=1S/C11H12BrF3S/c12-6-1-2-7-16-10-5-3-4-9(8-10)11(13,14)15/h3-5,8H,1-2,6-7H2
InChIKeyIOCMGBZOEUCKJF-UHFFFAOYSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(9-bromononylsulfanyl)-3-(trifluoromethyl)benzene
CID 105343453
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate
CID 43378316
3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline
CID 79128230
3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 2817407
2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]ethanol
CID 43417001
N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine
CID 60683062
3-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propan-1-ol
CID 115674934
N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfanylmethanamine
CID 170424534
1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-3-(trifluoromethyl)benzene
CID 65011950
N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclopropanamine
CID 60687304
2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine
CID 66219357
1-(bromomethyl)-1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cycloheptane
CID 65010069

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene (CID 43624662) is 1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene is FC(F)(F)c1cccc(SCCCCBr)c1.
What is the InChIKey of 1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene?
The InChIKey is IOCMGBZOEUCKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3S/c12-6-1-2-7-16-10-5-3-4-9(8-10)11(13,14)15/h3-5,8H,1-2,6-7H2.
What are the key properties of 1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene?
1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene has a molecular weight of 313.18 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 43624662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).