1-(9-bromononylsulfanyl)-3-(trifluoromethyl)benzene

C16H22BrF3S — CID 105343453

IUPAC1-(9-bromononylsulfanyl)-3-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cccc(SCCCCCCCCCBr)c1
InChIInChI=1S/C16H22BrF3S/c17-11-6-4-2-1-3-5-7-12-21-15-10-8-9-14(13-15)16(18,19)20/h8-10,13H,1-7,11-12H2
InChIKeyTYNNRRAAADXGHI-UHFFFAOYSA-N
MW383.32 g/mol
LogP6.92
Rot. Bonds10

About 1-(9-bromononylsulfanyl)-3-(trifluoromethyl)benzene

1-(9-bromononylsulfanyl)-3-(trifluoromethyl)benzene (PubChem CID 105343453) has the molecular formula C16H22BrF3S and a molecular weight of 383.32 g/mol. Its IUPAC name is 1-(9-bromononylsulfanyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(9-bromononylsulfanyl)-3-(trifluoromethyl)benzene
PubChem CID105343453
Molecular FormulaC16H22BrF3S
Molecular Weight383.32 g/mol
Exact Mass382.06
IUPAC Name1-(9-bromononylsulfanyl)-3-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cccc(SCCCCCCCCCBr)c1
InChIInChI=1S/C16H22BrF3S/c17-11-6-4-2-1-3-5-7-12-21-15-10-8-9-14(13-15)16(18,19)20/h8-10,13H,1-7,11-12H2
InChIKeyTYNNRRAAADXGHI-UHFFFAOYSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.32
LogP ≤ 56.92
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-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene
CID 43624662
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate
CID 43378316
3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline
CID 79128230
2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]ethanol
CID 43417001
3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 2817407
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-(9-bromononylsulfanyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(9-bromononylsulfanyl)-3-(trifluoromethyl)benzene (CID 105343453) is 1-(9-bromononylsulfanyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(9-bromononylsulfanyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(9-bromononylsulfanyl)-3-(trifluoromethyl)benzene is FC(F)(F)c1cccc(SCCCCCCCCCBr)c1.
What is the InChIKey of 1-(9-bromononylsulfanyl)-3-(trifluoromethyl)benzene?
The InChIKey is TYNNRRAAADXGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrF3S/c17-11-6-4-2-1-3-5-7-12-21-15-10-8-9-14(13-15)16(18,19)20/h8-10,13H,1-7,11-12H2.
What are the key properties of 1-(9-bromononylsulfanyl)-3-(trifluoromethyl)benzene?
1-(9-bromononylsulfanyl)-3-(trifluoromethyl)benzene has a molecular weight of 383.32 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-bromononylsulfanyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 105343453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).