(2S)-2-(4-tert-butylphenyl)-1-(2,4,6-trifluorophenyl)aziridine

C18H18F3N — CID 164685440

IUPAC(2S)-2-(4-tert-butylphenyl)-1-(2,4,6-trifluorophenyl)aziridine
SMILESCC(C)(C)c1ccc([C@H]2CN2c2c(F)cc(F)cc2F)cc1
InChIInChI=1S/C18H18F3N/c1-18(2,3)12-6-4-11(5-7-12)16-10-22(16)17-14(20)8-13(19)9-15(17)21/h4-9,16H,10H2,1-3H3/t16-,22?/m1/s1
InChIKeyZPOFPCXQOBAUKC-XESZBRCGSA-N
MW305.34 g/mol
LogP4.96
Rot. Bonds2

About (2S)-2-(4-tert-butylphenyl)-1-(2,4,6-trifluorophenyl)aziridine

(2S)-2-(4-tert-butylphenyl)-1-(2,4,6-trifluorophenyl)aziridine (PubChem CID 164685440) has the molecular formula C18H18F3N and a molecular weight of 305.34 g/mol. Its IUPAC name is (2S)-2-(4-tert-butylphenyl)-1-(2,4,6-trifluorophenyl)aziridine.

Molecular Properties

Compound Name(2S)-2-(4-tert-butylphenyl)-1-(2,4,6-trifluorophenyl)aziridine
PubChem CID164685440
Molecular FormulaC18H18F3N
Molecular Weight305.34 g/mol
Exact Mass305.14
IUPAC Name(2S)-2-(4-tert-butylphenyl)-1-(2,4,6-trifluorophenyl)aziridine
SMILESCC(C)(C)c1ccc([C@H]2CN2c2c(F)cc(F)cc2F)cc1
InChIInChI=1S/C18H18F3N/c1-18(2,3)12-6-4-11(5-7-12)16-10-22(16)17-14(20)8-13(19)9-15(17)21/h4-9,16H,10H2,1-3H3/t16-,22?/m1/s1
InChIKeyZPOFPCXQOBAUKC-XESZBRCGSA-N
XLogP4.96
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-2-(4-tert-butylphenyl)-1-(2,4,6-trifluorophenyl)aziridine?
The IUPAC name of (2S)-2-(4-tert-butylphenyl)-1-(2,4,6-trifluorophenyl)aziridine (CID 164685440) is (2S)-2-(4-tert-butylphenyl)-1-(2,4,6-trifluorophenyl)aziridine.
What is the SMILES notation for (2S)-2-(4-tert-butylphenyl)-1-(2,4,6-trifluorophenyl)aziridine?
The canonical SMILES for (2S)-2-(4-tert-butylphenyl)-1-(2,4,6-trifluorophenyl)aziridine is CC(C)(C)c1ccc([C@H]2CN2c2c(F)cc(F)cc2F)cc1.
What is the InChIKey of (2S)-2-(4-tert-butylphenyl)-1-(2,4,6-trifluorophenyl)aziridine?
The InChIKey is ZPOFPCXQOBAUKC-XESZBRCGSA-N. The full InChI is InChI=1S/C18H18F3N/c1-18(2,3)12-6-4-11(5-7-12)16-10-22(16)17-14(20)8-13(19)9-15(17)21/h4-9,16H,10H2,1-3H3/t16-,22?/m1/s1.
What are the key properties of (2S)-2-(4-tert-butylphenyl)-1-(2,4,6-trifluorophenyl)aziridine?
(2S)-2-(4-tert-butylphenyl)-1-(2,4,6-trifluorophenyl)aziridine has a molecular weight of 305.34 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-tert-butylphenyl)-1-(2,4,6-trifluorophenyl)aziridine is sourced from PubChem (CID 164685440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).