3-[3-(trifluoromethyl)phenyl]sulfinylazepan-2-one

C13H14F3NO2S — CID 13268922

IUPAC3-[3-(trifluoromethyl)phenyl]sulfinylazepan-2-one
SMILESO=C1NCCCCC1S(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)9-4-3-5-10(8-9)20(19)11-6-1-2-7-17-12(11)18/h3-5,8,11H,1-2,6-7H2,(H,17,18)
InChIKeyFRDCFLGOBAPKTN-UHFFFAOYSA-N
MW305.32 g/mol
LogP2.48
Rot. Bonds2

About 3-[3-(trifluoromethyl)phenyl]sulfinylazepan-2-one

3-[3-(trifluoromethyl)phenyl]sulfinylazepan-2-one (PubChem CID 13268922) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]sulfinylazepan-2-one.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]sulfinylazepan-2-one
PubChem CID13268922
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name3-[3-(trifluoromethyl)phenyl]sulfinylazepan-2-one
SMILESO=C1NCCCCC1S(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)9-4-3-5-10(8-9)20(19)11-6-1-2-7-17-12(11)18/h3-5,8,11H,1-2,6-7H2,(H,17,18)
InChIKeyFRDCFLGOBAPKTN-UHFFFAOYSA-N
XLogP2.48
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]sulfinylazepan-2-one?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]sulfinylazepan-2-one (CID 13268922) is 3-[3-(trifluoromethyl)phenyl]sulfinylazepan-2-one.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]sulfinylazepan-2-one?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]sulfinylazepan-2-one is O=C1NCCCCC1S(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]sulfinylazepan-2-one?
The InChIKey is FRDCFLGOBAPKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c14-13(15,16)9-4-3-5-10(8-9)20(19)11-6-1-2-7-17-12(11)18/h3-5,8,11H,1-2,6-7H2,(H,17,18).
What are the key properties of 3-[3-(trifluoromethyl)phenyl]sulfinylazepan-2-one?
3-[3-(trifluoromethyl)phenyl]sulfinylazepan-2-one has a molecular weight of 305.32 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]sulfinylazepan-2-one is sourced from PubChem (CID 13268922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).