6-amino-3-methyl-2-[(E)-2-methylbut-1-enyl]sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile

C20H19F3N2OS — CID 168905167

IUPAC6-amino-3-methyl-2-[(E)-2-methylbut-1-enyl]sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile
SMILESCC/C(C)=C/Sc1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(N)c1C#N
InChIInChI=1S/C20H19F3N2OS/c1-4-12(2)11-27-19-13(3)16(9-18(25)17(19)10-24)14-5-7-15(8-6-14)26-20(21,22)23/h5-9,11H,4,25H2,1-3H3/b12-11+
InChIKeyQOZKKSIYHVXFBW-VAWYXSNFSA-N
MW392.45 g/mol
LogP6.42
Rot. Bonds5

About 6-amino-3-methyl-2-[(E)-2-methylbut-1-enyl]sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile

6-amino-3-methyl-2-[(E)-2-methylbut-1-enyl]sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile (PubChem CID 168905167) has the molecular formula C20H19F3N2OS and a molecular weight of 392.45 g/mol. Its IUPAC name is 6-amino-3-methyl-2-[(E)-2-methylbut-1-enyl]sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name6-amino-3-methyl-2-[(E)-2-methylbut-1-enyl]sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile
PubChem CID168905167
Molecular FormulaC20H19F3N2OS
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC Name6-amino-3-methyl-2-[(E)-2-methylbut-1-enyl]sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile
SMILESCC/C(C)=C/Sc1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(N)c1C#N
InChIInChI=1S/C20H19F3N2OS/c1-4-12(2)11-27-19-13(3)16(9-18(25)17(19)10-24)14-5-7-15(8-6-14)26-20(21,22)23/h5-9,11H,4,25H2,1-3H3/b12-11+
InChIKeyQOZKKSIYHVXFBW-VAWYXSNFSA-N
XLogP6.42
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.45
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-2-[(E)-2-methylbut-1-enyl]sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile?
The IUPAC name of 6-amino-3-methyl-2-[(E)-2-methylbut-1-enyl]sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile (CID 168905167) is 6-amino-3-methyl-2-[(E)-2-methylbut-1-enyl]sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile.
What is the SMILES notation for 6-amino-3-methyl-2-[(E)-2-methylbut-1-enyl]sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile?
The canonical SMILES for 6-amino-3-methyl-2-[(E)-2-methylbut-1-enyl]sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile is CC/C(C)=C/Sc1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(N)c1C#N.
What is the InChIKey of 6-amino-3-methyl-2-[(E)-2-methylbut-1-enyl]sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile?
The InChIKey is QOZKKSIYHVXFBW-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H19F3N2OS/c1-4-12(2)11-27-19-13(3)16(9-18(25)17(19)10-24)14-5-7-15(8-6-14)26-20(21,22)23/h5-9,11H,4,25H2,1-3H3/b12-11+.
What are the key properties of 6-amino-3-methyl-2-[(E)-2-methylbut-1-enyl]sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile?
6-amino-3-methyl-2-[(E)-2-methylbut-1-enyl]sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile has a molecular weight of 392.45 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-2-[(E)-2-methylbut-1-enyl]sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile is sourced from PubChem (CID 168905167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).