(1R)-N-benzyl-2,2,2-trifluoro-1-[(2R)-oxiran-2-yl]ethanamine

C11H12F3NO — CID 11287685

IUPAC(1R)-N-benzyl-2,2,2-trifluoro-1-[(2R)-oxiran-2-yl]ethanamine
SMILESFC(F)(F)[C@H](NCc1ccccc1)[C@@H]1CO1
InChIInChI=1S/C11H12F3NO/c12-11(13,14)10(9-7-16-9)15-6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2/t9-,10+/m0/s1
InChIKeyMQDUDZLVXQXSAI-VHSXEESVSA-N
MW231.22 g/mol
LogP2.11
Rot. Bonds4

About (1R)-N-benzyl-2,2,2-trifluoro-1-[(2R)-oxiran-2-yl]ethanamine

(1R)-N-benzyl-2,2,2-trifluoro-1-[(2R)-oxiran-2-yl]ethanamine (PubChem CID 11287685) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is (1R)-N-benzyl-2,2,2-trifluoro-1-[(2R)-oxiran-2-yl]ethanamine.

Molecular Properties

Compound Name(1R)-N-benzyl-2,2,2-trifluoro-1-[(2R)-oxiran-2-yl]ethanamine
PubChem CID11287685
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name(1R)-N-benzyl-2,2,2-trifluoro-1-[(2R)-oxiran-2-yl]ethanamine
SMILESFC(F)(F)[C@H](NCc1ccccc1)[C@@H]1CO1
InChIInChI=1S/C11H12F3NO/c12-11(13,14)10(9-7-16-9)15-6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2/t9-,10+/m0/s1
InChIKeyMQDUDZLVXQXSAI-VHSXEESVSA-N
XLogP2.11
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.11
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 (1R)-N-benzyl-2,2,2-trifluoro-1-[(2R)-oxiran-2-yl]ethanamine?
The IUPAC name of (1R)-N-benzyl-2,2,2-trifluoro-1-[(2R)-oxiran-2-yl]ethanamine (CID 11287685) is (1R)-N-benzyl-2,2,2-trifluoro-1-[(2R)-oxiran-2-yl]ethanamine.
What is the SMILES notation for (1R)-N-benzyl-2,2,2-trifluoro-1-[(2R)-oxiran-2-yl]ethanamine?
The canonical SMILES for (1R)-N-benzyl-2,2,2-trifluoro-1-[(2R)-oxiran-2-yl]ethanamine is FC(F)(F)[C@H](NCc1ccccc1)[C@@H]1CO1.
What is the InChIKey of (1R)-N-benzyl-2,2,2-trifluoro-1-[(2R)-oxiran-2-yl]ethanamine?
The InChIKey is MQDUDZLVXQXSAI-VHSXEESVSA-N. The full InChI is InChI=1S/C11H12F3NO/c12-11(13,14)10(9-7-16-9)15-6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2/t9-,10+/m0/s1.
What are the key properties of (1R)-N-benzyl-2,2,2-trifluoro-1-[(2R)-oxiran-2-yl]ethanamine?
(1R)-N-benzyl-2,2,2-trifluoro-1-[(2R)-oxiran-2-yl]ethanamine has a molecular weight of 231.22 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-benzyl-2,2,2-trifluoro-1-[(2R)-oxiran-2-yl]ethanamine is sourced from PubChem (CID 11287685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).