1-phenyl-N-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]methanesulfonamide

C13H17F3N2O2S — CID 138013457

IUPAC1-phenyl-N-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NCC1CN(CC(F)(F)F)C1
InChIInChI=1S/C13H17F3N2O2S/c14-13(15,16)10-18-7-12(8-18)6-17-21(19,20)9-11-4-2-1-3-5-11/h1-5,12,17H,6-10H2
InChIKeyVGAMQICZHRYDTH-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.60
Rot. Bonds6

About 1-phenyl-N-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]methanesulfonamide

1-phenyl-N-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]methanesulfonamide (PubChem CID 138013457) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 1-phenyl-N-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1-phenyl-N-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]methanesulfonamide
PubChem CID138013457
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name1-phenyl-N-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NCC1CN(CC(F)(F)F)C1
InChIInChI=1S/C13H17F3N2O2S/c14-13(15,16)10-18-7-12(8-18)6-17-21(19,20)9-11-4-2-1-3-5-11/h1-5,12,17H,6-10H2
InChIKeyVGAMQICZHRYDTH-UHFFFAOYSA-N
XLogP1.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of 1-phenyl-N-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]methanesulfonamide (CID 138013457) is 1-phenyl-N-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for 1-phenyl-N-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for 1-phenyl-N-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]methanesulfonamide is O=S(=O)(Cc1ccccc1)NCC1CN(CC(F)(F)F)C1.
What is the InChIKey of 1-phenyl-N-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]methanesulfonamide?
The InChIKey is VGAMQICZHRYDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c14-13(15,16)10-18-7-12(8-18)6-17-21(19,20)9-11-4-2-1-3-5-11/h1-5,12,17H,6-10H2.
What are the key properties of 1-phenyl-N-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]methanesulfonamide?
1-phenyl-N-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]methanesulfonamide has a molecular weight of 322.35 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 138013457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).