[(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol

C11H12F3NO — CID 101196329

IUPAC[(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol
SMILESOC[C@@H]1[C@@H](C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C11H12F3NO/c12-11(13,14)10-9(7-16)15(10)6-8-4-2-1-3-5-8/h1-5,9-10,16H,6-7H2/t9-,10+,15?/m1/s1
InChIKeyWUISEZVLFPVZGD-ODLMARSHSA-N
MW231.22 g/mol
LogP1.79
Rot. Bonds3

About [(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol

[(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol (PubChem CID 101196329) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is [(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol
PubChem CID101196329
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name[(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol
SMILESOC[C@@H]1[C@@H](C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C11H12F3NO/c12-11(13,14)10-9(7-16)15(10)6-8-4-2-1-3-5-8/h1-5,9-10,16H,6-7H2/t9-,10+,15?/m1/s1
InChIKeyWUISEZVLFPVZGD-ODLMARSHSA-N
XLogP1.79
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 [(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol?
The IUPAC name of [(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol (CID 101196329) is [(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol?
The canonical SMILES for [(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol is OC[C@@H]1[C@@H](C(F)(F)F)N1Cc1ccccc1.
What is the InChIKey of [(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol?
The InChIKey is WUISEZVLFPVZGD-ODLMARSHSA-N. The full InChI is InChI=1S/C11H12F3NO/c12-11(13,14)10-9(7-16)15(10)6-8-4-2-1-3-5-8/h1-5,9-10,16H,6-7H2/t9-,10+,15?/m1/s1.
What are the key properties of [(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol?
[(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol has a molecular weight of 231.22 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol is sourced from PubChem (CID 101196329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).