2,2,2-trifluoro-1-[3-(propylsulfanylmethyl)azetidin-1-yl]ethanone

C9H14F3NOS — CID 168723993

IUPAC2,2,2-trifluoro-1-[3-(propylsulfanylmethyl)azetidin-1-yl]ethanone
SMILESCCCSCC1CN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C9H14F3NOS/c1-2-3-15-6-7-4-13(5-7)8(14)9(10,11)12/h7H,2-6H2,1H3
InChIKeyBJKGCORPSNWVNT-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.15
Rot. Bonds4

About 2,2,2-trifluoro-1-[3-(propylsulfanylmethyl)azetidin-1-yl]ethanone

2,2,2-trifluoro-1-[3-(propylsulfanylmethyl)azetidin-1-yl]ethanone (PubChem CID 168723993) has the molecular formula C9H14F3NOS and a molecular weight of 241.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-(propylsulfanylmethyl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-(propylsulfanylmethyl)azetidin-1-yl]ethanone
PubChem CID168723993
Molecular FormulaC9H14F3NOS
Molecular Weight241.28 g/mol
Exact Mass241.07
IUPAC Name2,2,2-trifluoro-1-[3-(propylsulfanylmethyl)azetidin-1-yl]ethanone
SMILESCCCSCC1CN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C9H14F3NOS/c1-2-3-15-6-7-4-13(5-7)8(14)9(10,11)12/h7H,2-6H2,1H3
InChIKeyBJKGCORPSNWVNT-UHFFFAOYSA-N
XLogP2.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 89968051
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CID 21235247
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CID 78858785
CID 78858785
CID 78863825
CID 78863825
CID 78868727
CID 78868727
CID 78873508
CID 78873508
CID 78877747
CID 78877747
CID 86835616
CID 86835616
CID 90594266
CID 90594266
CID 90594298
CID 90594298
CID 101896242
CID 101896242

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-(propylsulfanylmethyl)azetidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-(propylsulfanylmethyl)azetidin-1-yl]ethanone (CID 168723993) is 2,2,2-trifluoro-1-[3-(propylsulfanylmethyl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-(propylsulfanylmethyl)azetidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-(propylsulfanylmethyl)azetidin-1-yl]ethanone is CCCSCC1CN(C(=O)C(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-(propylsulfanylmethyl)azetidin-1-yl]ethanone?
The InChIKey is BJKGCORPSNWVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NOS/c1-2-3-15-6-7-4-13(5-7)8(14)9(10,11)12/h7H,2-6H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[3-(propylsulfanylmethyl)azetidin-1-yl]ethanone?
2,2,2-trifluoro-1-[3-(propylsulfanylmethyl)azetidin-1-yl]ethanone has a molecular weight of 241.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-(propylsulfanylmethyl)azetidin-1-yl]ethanone is sourced from PubChem (CID 168723993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).