2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpropanenitrile

C17H13BrF3NS — CID 67855897

IUPAC2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(Sc2cc(Br)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H13BrF3NS/c1-16(2,10-22)11-3-5-14(6-4-11)23-15-8-12(17(19,20)21)7-13(18)9-15/h3-9H,1-2H3
InChIKeyTXGFKFCKGFGAEA-UHFFFAOYSA-N
MW400.26 g/mol
LogP6.42
Rot. Bonds3

About 2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpropanenitrile

2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpropanenitrile (PubChem CID 67855897) has the molecular formula C17H13BrF3NS and a molecular weight of 400.26 g/mol. Its IUPAC name is 2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpropanenitrile
PubChem CID67855897
Molecular FormulaC17H13BrF3NS
Molecular Weight400.26 g/mol
Exact Mass398.99
IUPAC Name2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(Sc2cc(Br)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H13BrF3NS/c1-16(2,10-22)11-3-5-14(6-4-11)23-15-8-12(17(19,20)21)7-13(18)9-15/h3-9H,1-2H3
InChIKeyTXGFKFCKGFGAEA-UHFFFAOYSA-N
XLogP6.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.26
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpropanenitrile (CID 67855897) is 2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(Sc2cc(Br)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpropanenitrile?
The InChIKey is TXGFKFCKGFGAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3NS/c1-16(2,10-22)11-3-5-14(6-4-11)23-15-8-12(17(19,20)21)7-13(18)9-15/h3-9H,1-2H3.
What are the key properties of 2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpropanenitrile?
2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpropanenitrile has a molecular weight of 400.26 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpropanenitrile is sourced from PubChem (CID 67855897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).