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

C11H12F3NO — CID 71698201

IUPAC[(2R,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?/m0/s1
InChIKeyWUISEZVLFPVZGD-WUAMPTBBSA-N
MW231.22 g/mol
LogP1.79
Rot. Bonds3

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

[(2R,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol (PubChem CID 71698201) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is [(2R,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol
PubChem CID71698201
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name[(2R,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?/m0/s1
InChIKeyWUISEZVLFPVZGD-WUAMPTBBSA-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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Related Compounds

N-Benzyl-N-methylethanolamine
CID 66876
2-[(2-Fluorophenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 783973
2-Aziridinemethanol, 1-(phenylmethyl)-
CID 3047321
1-Benzyl-2-(trifluoromethyl)aziridine
CID 561897
2-[(4-Fluoro-benzyl)-(2-hydroxy-ethyl)-amino]-ethanol
CID 11042091
benzylamine, 3-fluoro-N,N-bis(2-hydroxyethyl)-
CID 60686224
[(2S)-1-[(1R)-1-Phenylethyl]aziridin-2-YL]methanol
CID 7016434
2-{Propyl[2-(trifluoromethyl)benzyl]amino}ethanol
CID 782481
alpha-Methyl-beta-phenyl-1-aziridineethanol
CID 56199
2-Aziridinemethanol, 1-methyl-3-phenyl-, cis-
CID 3047322
1-Propanol, 2-(N-benzyl-N-(2-hydroxyethyl)amino)-, hydrochloride
CID 3057201
(1-Benzylpiperidin-2-yl)methanol
CID 2735486

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol?
The IUPAC name of [(2R,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol (CID 71698201) is [(2R,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol.
What is the SMILES notation for [(2R,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol?
The canonical SMILES for [(2R,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 [(2R,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol?
The InChIKey is WUISEZVLFPVZGD-WUAMPTBBSA-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?/m0/s1.
What are the key properties of [(2R,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol?
[(2R,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 [(2R,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methanol is sourced from PubChem (CID 71698201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).