1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-3-(trifluoromethyl)benzene

C13H16BrF3S — CID 65011950

IUPAC1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-3-(trifluoromethyl)benzene
SMILESCC(C)C(CBr)CSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16BrF3S/c1-9(2)10(7-14)8-18-12-5-3-4-11(6-12)13(15,16)17/h3-6,9-10H,7-8H2,1-2H3
InChIKeyONJKAVWNKRGIJI-UHFFFAOYSA-N
MW341.24 g/mol
LogP5.46
Rot. Bonds5

About 1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-3-(trifluoromethyl)benzene

1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-3-(trifluoromethyl)benzene (PubChem CID 65011950) has the molecular formula C13H16BrF3S and a molecular weight of 341.24 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-3-(trifluoromethyl)benzene
PubChem CID65011950
Molecular FormulaC13H16BrF3S
Molecular Weight341.24 g/mol
Exact Mass340.01
IUPAC Name1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-3-(trifluoromethyl)benzene
SMILESCC(C)C(CBr)CSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16BrF3S/c1-9(2)10(7-14)8-18-12-5-3-4-11(6-12)13(15,16)17/h3-6,9-10H,7-8H2,1-2H3
InChIKeyONJKAVWNKRGIJI-UHFFFAOYSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.24
LogP ≤ 55.46
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-[2-(bromomethyl)-3-methylbutyl]sulfanylnaphthalene
CID 65011948
N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine
CID 60683062
1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene
CID 43624662
N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfanylmethanamine
CID 170424534
1-(9-bromononylsulfanyl)-3-(trifluoromethyl)benzene
CID 105343453
2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine
CID 66219357
2-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine
CID 66225210
3-bromo-1-[3-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860229
(2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid
CID 119368167
3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline
CID 79128230
1-(2-bromo-1-methoxyethyl)-3-(trifluoromethyl)benzene
CID 10589008
N-(propan-2-ylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2591950

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-3-(trifluoromethyl)benzene (CID 65011950) is 1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-3-(trifluoromethyl)benzene is CC(C)C(CBr)CSc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-3-(trifluoromethyl)benzene?
The InChIKey is ONJKAVWNKRGIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3S/c1-9(2)10(7-14)8-18-12-5-3-4-11(6-12)13(15,16)17/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-3-(trifluoromethyl)benzene?
1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-3-(trifluoromethyl)benzene has a molecular weight of 341.24 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 65011950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).