2,3,4-trifluoro-6-propan-2-ylsulfonyl-5-(trifluoromethyl)benzonitrile

C11H7F6NO2S — CID 171055694

IUPAC2,3,4-trifluoro-6-propan-2-ylsulfonyl-5-(trifluoromethyl)benzonitrile
SMILESCC(C)S(=O)(=O)c1c(C#N)c(F)c(F)c(F)c1C(F)(F)F
InChIInChI=1S/C11H7F6NO2S/c1-4(2)21(19,20)10-5(3-18)7(12)9(14)8(13)6(10)11(15,16)17/h4H,1-2H3
InChIKeyBHTVGLYSDHVKSJ-UHFFFAOYSA-N
MW331.24 g/mol
LogP3.18
Rot. Bonds2

About 2,3,4-trifluoro-6-propan-2-ylsulfonyl-5-(trifluoromethyl)benzonitrile

2,3,4-trifluoro-6-propan-2-ylsulfonyl-5-(trifluoromethyl)benzonitrile (PubChem CID 171055694) has the molecular formula C11H7F6NO2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 2,3,4-trifluoro-6-propan-2-ylsulfonyl-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2,3,4-trifluoro-6-propan-2-ylsulfonyl-5-(trifluoromethyl)benzonitrile
PubChem CID171055694
Molecular FormulaC11H7F6NO2S
Molecular Weight331.24 g/mol
Exact Mass331.01
IUPAC Name2,3,4-trifluoro-6-propan-2-ylsulfonyl-5-(trifluoromethyl)benzonitrile
SMILESCC(C)S(=O)(=O)c1c(C#N)c(F)c(F)c(F)c1C(F)(F)F
InChIInChI=1S/C11H7F6NO2S/c1-4(2)21(19,20)10-5(3-18)7(12)9(14)8(13)6(10)11(15,16)17/h4H,1-2H3
InChIKeyBHTVGLYSDHVKSJ-UHFFFAOYSA-N
XLogP3.18
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2,3,4-trifluoro-6-propan-2-ylsulfonyl-5-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-6-propan-2-ylsulfonyl-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2,3,4-trifluoro-6-propan-2-ylsulfonyl-5-(trifluoromethyl)benzonitrile (CID 171055694) is 2,3,4-trifluoro-6-propan-2-ylsulfonyl-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2,3,4-trifluoro-6-propan-2-ylsulfonyl-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2,3,4-trifluoro-6-propan-2-ylsulfonyl-5-(trifluoromethyl)benzonitrile is CC(C)S(=O)(=O)c1c(C#N)c(F)c(F)c(F)c1C(F)(F)F.
What is the InChIKey of 2,3,4-trifluoro-6-propan-2-ylsulfonyl-5-(trifluoromethyl)benzonitrile?
The InChIKey is BHTVGLYSDHVKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6NO2S/c1-4(2)21(19,20)10-5(3-18)7(12)9(14)8(13)6(10)11(15,16)17/h4H,1-2H3.
What are the key properties of 2,3,4-trifluoro-6-propan-2-ylsulfonyl-5-(trifluoromethyl)benzonitrile?
2,3,4-trifluoro-6-propan-2-ylsulfonyl-5-(trifluoromethyl)benzonitrile has a molecular weight of 331.24 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-6-propan-2-ylsulfonyl-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171055694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).