(2S)-1-[(1R)-2-methoxy-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]aziridine

C18H18F3NO — CID 12030449

IUPAC(2S)-1-[(1R)-2-methoxy-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]aziridine
SMILESCOC[C@@H](c1ccccc1)N1C[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO/c1-23-12-17(13-5-3-2-4-6-13)22-11-16(22)14-7-9-15(10-8-14)18(19,20)21/h2-10,16-17H,11-12H2,1H3/t16-,17+,22?/m1/s1
InChIKeyLKUDHRBHYDZVNN-KDPSSXBDSA-N
MW321.34 g/mol
LogP4.45
Rot. Bonds5

About (2S)-1-[(1R)-2-methoxy-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]aziridine

(2S)-1-[(1R)-2-methoxy-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]aziridine (PubChem CID 12030449) has the molecular formula C18H18F3NO and a molecular weight of 321.34 g/mol. Its IUPAC name is (2S)-1-[(1R)-2-methoxy-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]aziridine.

Molecular Properties

Compound Name(2S)-1-[(1R)-2-methoxy-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]aziridine
PubChem CID12030449
Molecular FormulaC18H18F3NO
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC Name(2S)-1-[(1R)-2-methoxy-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]aziridine
SMILESCOC[C@@H](c1ccccc1)N1C[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO/c1-23-12-17(13-5-3-2-4-6-13)22-11-16(22)14-7-9-15(10-8-14)18(19,20)21/h2-10,16-17H,11-12H2,1H3/t16-,17+,22?/m1/s1
InChIKeyLKUDHRBHYDZVNN-KDPSSXBDSA-N
XLogP4.45
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-Dimethyl-I(3)-[4-(trifluoromethyl)phenyl]-4-morpholinepropanamine
CID 118714025
1,1,1-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]pent-4-en-2-amine
CID 58625327
4-[(1R)-1-[4-(trifluoromethyl)phenyl]propyl]morpholine
CID 134949179
(2S)-N-benzhydryl-N-ethyl-3-fluoro-2-methoxypropan-1-amine
CID 155930476
4-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]morpholine
CID 166443817
(S)-1-((R)-2-methoxy-1-(4-(trifluoromethyl)phenyl)ethyl)-2-methylpiperazine
CID 10149558
(alphaR)-alpha-(Methoxymethyl)-N-[1-(trifluoromethyl)-3-butenyl]benzenemethanamine
CID 11000221
3-(4-Fluorophenyl)-4-methylmorpholine
CID 19966913
(S)-1-[(R)-2-Methoxy-1-(4-trifluoromethyl-phenyl)-ethyl]-2-methyl-piperazine
CID 20769424
1-(2-Methoxyethyl)-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine
CID 22760368
1-[1-[4-[4-(Difluoromethyl)phenyl]phenyl]ethyl]-4-(2-methoxyethyl)piperazine
CID 22760390
(3S)-3-(4-fluorophenyl)-4-methylmorpholine
CID 22870754

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R)-2-methoxy-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]aziridine?
The IUPAC name of (2S)-1-[(1R)-2-methoxy-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]aziridine (CID 12030449) is (2S)-1-[(1R)-2-methoxy-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]aziridine.
What is the SMILES notation for (2S)-1-[(1R)-2-methoxy-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]aziridine?
The canonical SMILES for (2S)-1-[(1R)-2-methoxy-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]aziridine is COC[C@@H](c1ccccc1)N1C[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-1-[(1R)-2-methoxy-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]aziridine?
The InChIKey is LKUDHRBHYDZVNN-KDPSSXBDSA-N. The full InChI is InChI=1S/C18H18F3NO/c1-23-12-17(13-5-3-2-4-6-13)22-11-16(22)14-7-9-15(10-8-14)18(19,20)21/h2-10,16-17H,11-12H2,1H3/t16-,17+,22?/m1/s1.
What are the key properties of (2S)-1-[(1R)-2-methoxy-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]aziridine?
(2S)-1-[(1R)-2-methoxy-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]aziridine has a molecular weight of 321.34 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R)-2-methoxy-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]aziridine is sourced from PubChem (CID 12030449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).