4-[[4-(difluoromethyl)phenyl]methylsulfonyl]butanenitrile

C12H13F2NO2S — CID 99832051

IUPAC4-[[4-(difluoromethyl)phenyl]methylsulfonyl]butanenitrile
SMILESN#CCCCS(=O)(=O)Cc1ccc(C(F)F)cc1
InChIInChI=1S/C12H13F2NO2S/c13-12(14)11-5-3-10(4-6-11)9-18(16,17)8-2-1-7-15/h3-6,12H,1-2,8-9H2
InChIKeyNGFUCKUZWDXEMP-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.84
Rot. Bonds6

About 4-[[4-(difluoromethyl)phenyl]methylsulfonyl]butanenitrile

4-[[4-(difluoromethyl)phenyl]methylsulfonyl]butanenitrile (PubChem CID 99832051) has the molecular formula C12H13F2NO2S and a molecular weight of 273.30 g/mol. Its IUPAC name is 4-[[4-(difluoromethyl)phenyl]methylsulfonyl]butanenitrile.

Molecular Properties

Compound Name4-[[4-(difluoromethyl)phenyl]methylsulfonyl]butanenitrile
PubChem CID99832051
Molecular FormulaC12H13F2NO2S
Molecular Weight273.30 g/mol
Exact Mass273.06
IUPAC Name4-[[4-(difluoromethyl)phenyl]methylsulfonyl]butanenitrile
SMILESN#CCCCS(=O)(=O)Cc1ccc(C(F)F)cc1
InChIInChI=1S/C12H13F2NO2S/c13-12(14)11-5-3-10(4-6-11)9-18(16,17)8-2-1-7-15/h3-6,12H,1-2,8-9H2
InChIKeyNGFUCKUZWDXEMP-UHFFFAOYSA-N
XLogP2.84
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(difluoromethyl)phenyl]methylsulfonyl]butanenitrile?
The IUPAC name of 4-[[4-(difluoromethyl)phenyl]methylsulfonyl]butanenitrile (CID 99832051) is 4-[[4-(difluoromethyl)phenyl]methylsulfonyl]butanenitrile.
What is the SMILES notation for 4-[[4-(difluoromethyl)phenyl]methylsulfonyl]butanenitrile?
The canonical SMILES for 4-[[4-(difluoromethyl)phenyl]methylsulfonyl]butanenitrile is N#CCCCS(=O)(=O)Cc1ccc(C(F)F)cc1.
What is the InChIKey of 4-[[4-(difluoromethyl)phenyl]methylsulfonyl]butanenitrile?
The InChIKey is NGFUCKUZWDXEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2S/c13-12(14)11-5-3-10(4-6-11)9-18(16,17)8-2-1-7-15/h3-6,12H,1-2,8-9H2.
What are the key properties of 4-[[4-(difluoromethyl)phenyl]methylsulfonyl]butanenitrile?
4-[[4-(difluoromethyl)phenyl]methylsulfonyl]butanenitrile has a molecular weight of 273.30 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(difluoromethyl)phenyl]methylsulfonyl]butanenitrile is sourced from PubChem (CID 99832051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).