2-(4-methylphenyl)-1-[2-(trifluoromethyl)oxiran-2-yl]pyrrolidine

C14H16F3NO — CID 143497374

IUPAC2-(4-methylphenyl)-1-[2-(trifluoromethyl)oxiran-2-yl]pyrrolidine
SMILESCc1ccc(C2CCCN2C2(C(F)(F)F)CO2)cc1
InChIInChI=1S/C14H16F3NO/c1-10-4-6-11(7-5-10)12-3-2-8-18(12)13(9-19-13)14(15,16)17/h4-7,12H,2-3,8-9H2,1H3
InChIKeyJRCHJDVLJIYSPD-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.42
Rot. Bonds2

About 2-(4-methylphenyl)-1-[2-(trifluoromethyl)oxiran-2-yl]pyrrolidine

2-(4-methylphenyl)-1-[2-(trifluoromethyl)oxiran-2-yl]pyrrolidine (PubChem CID 143497374) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-[2-(trifluoromethyl)oxiran-2-yl]pyrrolidine.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-[2-(trifluoromethyl)oxiran-2-yl]pyrrolidine
PubChem CID143497374
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name2-(4-methylphenyl)-1-[2-(trifluoromethyl)oxiran-2-yl]pyrrolidine
SMILESCc1ccc(C2CCCN2C2(C(F)(F)F)CO2)cc1
InChIInChI=1S/C14H16F3NO/c1-10-4-6-11(7-5-10)12-3-2-8-18(12)13(9-19-13)14(15,16)17/h4-7,12H,2-3,8-9H2,1H3
InChIKeyJRCHJDVLJIYSPD-UHFFFAOYSA-N
XLogP3.42
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.42
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-[2-(trifluoromethyl)oxiran-2-yl]pyrrolidine?
The IUPAC name of 2-(4-methylphenyl)-1-[2-(trifluoromethyl)oxiran-2-yl]pyrrolidine (CID 143497374) is 2-(4-methylphenyl)-1-[2-(trifluoromethyl)oxiran-2-yl]pyrrolidine.
What is the SMILES notation for 2-(4-methylphenyl)-1-[2-(trifluoromethyl)oxiran-2-yl]pyrrolidine?
The canonical SMILES for 2-(4-methylphenyl)-1-[2-(trifluoromethyl)oxiran-2-yl]pyrrolidine is Cc1ccc(C2CCCN2C2(C(F)(F)F)CO2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-[2-(trifluoromethyl)oxiran-2-yl]pyrrolidine?
The InChIKey is JRCHJDVLJIYSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO/c1-10-4-6-11(7-5-10)12-3-2-8-18(12)13(9-19-13)14(15,16)17/h4-7,12H,2-3,8-9H2,1H3.
What are the key properties of 2-(4-methylphenyl)-1-[2-(trifluoromethyl)oxiran-2-yl]pyrrolidine?
2-(4-methylphenyl)-1-[2-(trifluoromethyl)oxiran-2-yl]pyrrolidine has a molecular weight of 271.28 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-[2-(trifluoromethyl)oxiran-2-yl]pyrrolidine is sourced from PubChem (CID 143497374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).