4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile

C12H12F3NO3S — CID 115467864

IUPAC4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile
SMILESCS(=O)(=O)CCCOc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C12H12F3NO3S/c1-20(17,18)6-2-5-19-11-4-3-9(8-16)7-10(11)12(13,14)15/h3-4,7H,2,5-6H2,1H3
InChIKeyJXNCKINRKHJQBJ-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.39
Rot. Bonds5

About 4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile

4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile (PubChem CID 115467864) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is 4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile
PubChem CID115467864
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Name4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile
SMILESCS(=O)(=O)CCCOc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C12H12F3NO3S/c1-20(17,18)6-2-5-19-11-4-3-9(8-16)7-10(11)12(13,14)15/h3-4,7H,2,5-6H2,1H3
InChIKeyJXNCKINRKHJQBJ-UHFFFAOYSA-N
XLogP2.39
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467663
4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile
CID 115468246
4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468395
4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467673
4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468237
4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 113315524
4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile
CID 114472632
4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 115468047
4-(2-thiophen-3-ylethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467860
[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]methanamine
CID 63319742
3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile
CID 65093173
[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]methanol
CID 63320226

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile (CID 115467864) is 4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile is CS(=O)(=O)CCCOc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile?
The InChIKey is JXNCKINRKHJQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c1-20(17,18)6-2-5-19-11-4-3-9(8-16)7-10(11)12(13,14)15/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile?
4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile has a molecular weight of 307.29 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115467864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).