4-[4-(trifluoromethylsulfonyl)phenyl]butanamide

C11H12F3NO3S — CID 66848550

IUPAC4-[4-(trifluoromethylsulfonyl)phenyl]butanamide
SMILESNC(=O)CCCc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO3S/c12-11(13,14)19(17,18)9-6-4-8(5-7-9)2-1-3-10(15)16/h4-7H,1-3H2,(H2,15,16)
InChIKeyPBUJYAAIPVCNFE-UHFFFAOYSA-N
MW295.28 g/mol
LogP1.79
Rot. Bonds5

About 4-[4-(trifluoromethylsulfonyl)phenyl]butanamide

4-[4-(trifluoromethylsulfonyl)phenyl]butanamide (PubChem CID 66848550) has the molecular formula C11H12F3NO3S and a molecular weight of 295.28 g/mol. Its IUPAC name is 4-[4-(trifluoromethylsulfonyl)phenyl]butanamide.

Molecular Properties

Compound Name4-[4-(trifluoromethylsulfonyl)phenyl]butanamide
PubChem CID66848550
Molecular FormulaC11H12F3NO3S
Molecular Weight295.28 g/mol
Exact Mass295.05
IUPAC Name4-[4-(trifluoromethylsulfonyl)phenyl]butanamide
SMILESNC(=O)CCCc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO3S/c12-11(13,14)19(17,18)9-6-4-8(5-7-9)2-1-3-10(15)16/h4-7H,1-3H2,(H2,15,16)
InChIKeyPBUJYAAIPVCNFE-UHFFFAOYSA-N
XLogP1.79
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethylsulfonyl)phenyl]butanamide?
The IUPAC name of 4-[4-(trifluoromethylsulfonyl)phenyl]butanamide (CID 66848550) is 4-[4-(trifluoromethylsulfonyl)phenyl]butanamide.
What is the SMILES notation for 4-[4-(trifluoromethylsulfonyl)phenyl]butanamide?
The canonical SMILES for 4-[4-(trifluoromethylsulfonyl)phenyl]butanamide is NC(=O)CCCc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-[4-(trifluoromethylsulfonyl)phenyl]butanamide?
The InChIKey is PBUJYAAIPVCNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3S/c12-11(13,14)19(17,18)9-6-4-8(5-7-9)2-1-3-10(15)16/h4-7H,1-3H2,(H2,15,16).
What are the key properties of 4-[4-(trifluoromethylsulfonyl)phenyl]butanamide?
4-[4-(trifluoromethylsulfonyl)phenyl]butanamide has a molecular weight of 295.28 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethylsulfonyl)phenyl]butanamide is sourced from PubChem (CID 66848550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).