2-(1-benzylaziridin-2-yl)-1,1,1-trifluoropropan-2-ol

C12H14F3NO — CID 102132655

IUPAC2-(1-benzylaziridin-2-yl)-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(C1CN1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO/c1-11(17,12(13,14)15)10-8-16(10)7-9-5-3-2-4-6-9/h2-6,10,17H,7-8H2,1H3
InChIKeyVUKSOBJLSGAHCK-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.18
Rot. Bonds3

About 2-(1-benzylaziridin-2-yl)-1,1,1-trifluoropropan-2-ol

2-(1-benzylaziridin-2-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 102132655) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-(1-benzylaziridin-2-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-(1-benzylaziridin-2-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID102132655
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name2-(1-benzylaziridin-2-yl)-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(C1CN1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO/c1-11(17,12(13,14)15)10-8-16(10)7-9-5-3-2-4-6-9/h2-6,10,17H,7-8H2,1H3
InChIKeyVUKSOBJLSGAHCK-UHFFFAOYSA-N
XLogP2.18
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.18
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

2-(1-benzylpiperidin-2-yl)-1,1,1-trifluoropropan-2-ol
CID 83982308
2-(1-benzylpiperidin-3-yl)-1,1,1-trifluoropropan-2-ol
CID 83982590
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
(3S,6S)-1-benzyl-6-methyl-3,6-dihydro-2H-pyridin-3-ol
CID 11469758
1-benzyl-3-tert-butyl-2-methylpyrrolidin-3-ol
CID 130546283
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372
(3R,5S)-1-benzyl-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-ol
CID 11792818
(3R,5R)-1-benzyl-5-(1-hydroxy-1-phenylpropyl)pyrrolidin-3-ol
CID 10638793
[(2R)-1-benzylazetidin-2-yl]-diphenylmethanol
CID 12035662
ethyl (3R,5S)-1-benzyl-5-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 71537980
1-benzyl-6-methylpiperidine-3,4-diol
CID 6421584
(3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol
CID 118651472

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylaziridin-2-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-(1-benzylaziridin-2-yl)-1,1,1-trifluoropropan-2-ol (CID 102132655) is 2-(1-benzylaziridin-2-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-(1-benzylaziridin-2-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-(1-benzylaziridin-2-yl)-1,1,1-trifluoropropan-2-ol is CC(O)(C1CN1Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-(1-benzylaziridin-2-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is VUKSOBJLSGAHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-11(17,12(13,14)15)10-8-16(10)7-9-5-3-2-4-6-9/h2-6,10,17H,7-8H2,1H3.
What are the key properties of 2-(1-benzylaziridin-2-yl)-1,1,1-trifluoropropan-2-ol?
2-(1-benzylaziridin-2-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 245.24 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylaziridin-2-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 102132655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).