N-(cyclopropylmethyl)-1,1,1-trifluoro-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide

C8H12F3NO3S — CID 11097272

IUPACN-(cyclopropylmethyl)-1,1,1-trifluoro-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide
SMILESO=S(=O)(N(CC1CC1)C[C@H]1CO1)C(F)(F)F
InChIInChI=1S/C8H12F3NO3S/c9-8(10,11)16(13,14)12(3-6-1-2-6)4-7-5-15-7/h6-7H,1-5H2/t7-/m0/s1
InChIKeyXROYOKRGJGLLCX-ZETCQYMHSA-N
MW259.25 g/mol
LogP0.95
Rot. Bonds5

About N-(cyclopropylmethyl)-1,1,1-trifluoro-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide

N-(cyclopropylmethyl)-1,1,1-trifluoro-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide (PubChem CID 11097272) has the molecular formula C8H12F3NO3S and a molecular weight of 259.25 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-1,1,1-trifluoro-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-1,1,1-trifluoro-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide
PubChem CID11097272
Molecular FormulaC8H12F3NO3S
Molecular Weight259.25 g/mol
Exact Mass259.05
IUPAC NameN-(cyclopropylmethyl)-1,1,1-trifluoro-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide
SMILESO=S(=O)(N(CC1CC1)C[C@H]1CO1)C(F)(F)F
InChIInChI=1S/C8H12F3NO3S/c9-8(10,11)16(13,14)12(3-6-1-2-6)4-7-5-15-7/h6-7H,1-5H2/t7-/m0/s1
InChIKeyXROYOKRGJGLLCX-ZETCQYMHSA-N
XLogP0.95
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-1,1,1-trifluoro-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-(cyclopropylmethyl)-1,1,1-trifluoro-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide (CID 11097272) is N-(cyclopropylmethyl)-1,1,1-trifluoro-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-(cyclopropylmethyl)-1,1,1-trifluoro-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-(cyclopropylmethyl)-1,1,1-trifluoro-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide is O=S(=O)(N(CC1CC1)C[C@H]1CO1)C(F)(F)F.
What is the InChIKey of N-(cyclopropylmethyl)-1,1,1-trifluoro-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide?
The InChIKey is XROYOKRGJGLLCX-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12F3NO3S/c9-8(10,11)16(13,14)12(3-6-1-2-6)4-7-5-15-7/h6-7H,1-5H2/t7-/m0/s1.
What are the key properties of N-(cyclopropylmethyl)-1,1,1-trifluoro-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide?
N-(cyclopropylmethyl)-1,1,1-trifluoro-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide has a molecular weight of 259.25 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-1,1,1-trifluoro-N-[[(2S)-oxiran-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 11097272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).