1-bromo-3-[4-(bromomethyl)phenyl]sulfanyl-5-(trifluoromethyl)benzene

C14H9Br2F3S — CID 67855980

IUPAC1-bromo-3-[4-(bromomethyl)phenyl]sulfanyl-5-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Br)cc(Sc2ccc(CBr)cc2)c1
InChIInChI=1S/C14H9Br2F3S/c15-8-9-1-3-12(4-2-9)20-13-6-10(14(17,18)19)5-11(16)7-13/h1-7H,8H2
InChIKeyGNLJPJMDAGMUMC-UHFFFAOYSA-N
MW426.10 g/mol
LogP6.51
Rot. Bonds3

About 1-bromo-3-[4-(bromomethyl)phenyl]sulfanyl-5-(trifluoromethyl)benzene

1-bromo-3-[4-(bromomethyl)phenyl]sulfanyl-5-(trifluoromethyl)benzene (PubChem CID 67855980) has the molecular formula C14H9Br2F3S and a molecular weight of 426.10 g/mol. Its IUPAC name is 1-bromo-3-[4-(bromomethyl)phenyl]sulfanyl-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-[4-(bromomethyl)phenyl]sulfanyl-5-(trifluoromethyl)benzene
PubChem CID67855980
Molecular FormulaC14H9Br2F3S
Molecular Weight426.10 g/mol
Exact Mass423.87
IUPAC Name1-bromo-3-[4-(bromomethyl)phenyl]sulfanyl-5-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Br)cc(Sc2ccc(CBr)cc2)c1
InChIInChI=1S/C14H9Br2F3S/c15-8-9-1-3-12(4-2-9)20-13-6-10(14(17,18)19)5-11(16)7-13/h1-7H,8H2
InChIKeyGNLJPJMDAGMUMC-UHFFFAOYSA-N
XLogP6.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.10
LogP ≤ 56.51
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-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetonitrile
CID 19764848
3-bromo-N-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)aniline
CID 65491586
1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;hydrobromide
CID 162568084
1-bromo-3-(4-tert-butylphenyl)sulfanyl-5-fluorobenzene
CID 19764827
4-bromo-1-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzene
CID 91877716
3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline
CID 134159182
1-(bromomethyl)-3-(trifluoromethyl)benzene;1-(bromomethyl)-4-(trifluoromethyl)benzene
CID 162007263
4-(4-bromophenyl)sulfanyl-2-(trifluoromethyl)aniline
CID 21434128
1-bromo-3-[3-bromo-5-(trifluoromethyl)phenyl]propan-2-one
CID 134616516
2,4,6-tris[[3,5-bis(trifluoromethyl)phenyl]sulfanyl]aniline
CID 139901897
1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene
CID 3714672
1-bromo-4-(bromomethyl)benzene;hydrofluoride
CID 175432482

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[4-(bromomethyl)phenyl]sulfanyl-5-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-3-[4-(bromomethyl)phenyl]sulfanyl-5-(trifluoromethyl)benzene (CID 67855980) is 1-bromo-3-[4-(bromomethyl)phenyl]sulfanyl-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-3-[4-(bromomethyl)phenyl]sulfanyl-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-3-[4-(bromomethyl)phenyl]sulfanyl-5-(trifluoromethyl)benzene is FC(F)(F)c1cc(Br)cc(Sc2ccc(CBr)cc2)c1.
What is the InChIKey of 1-bromo-3-[4-(bromomethyl)phenyl]sulfanyl-5-(trifluoromethyl)benzene?
The InChIKey is GNLJPJMDAGMUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2F3S/c15-8-9-1-3-12(4-2-9)20-13-6-10(14(17,18)19)5-11(16)7-13/h1-7H,8H2.
What are the key properties of 1-bromo-3-[4-(bromomethyl)phenyl]sulfanyl-5-(trifluoromethyl)benzene?
1-bromo-3-[4-(bromomethyl)phenyl]sulfanyl-5-(trifluoromethyl)benzene has a molecular weight of 426.10 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[4-(bromomethyl)phenyl]sulfanyl-5-(trifluoromethyl)benzene is sourced from PubChem (CID 67855980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).