[2-amino-2-(4-methylphenyl)cyclopropyl] 2,2,2-trifluoroacetate

C12H12F3NO2 — CID 170786168

IUPAC[2-amino-2-(4-methylphenyl)cyclopropyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(C2(N)CC2OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO2/c1-7-2-4-8(5-3-7)11(16)6-9(11)18-10(17)12(13,14)15/h2-5,9H,6,16H2,1H3
InChIKeyURNBLIJMHGZPJM-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.03
Rot. Bonds2

About [2-amino-2-(4-methylphenyl)cyclopropyl] 2,2,2-trifluoroacetate

[2-amino-2-(4-methylphenyl)cyclopropyl] 2,2,2-trifluoroacetate (PubChem CID 170786168) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is [2-amino-2-(4-methylphenyl)cyclopropyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-amino-2-(4-methylphenyl)cyclopropyl] 2,2,2-trifluoroacetate
PubChem CID170786168
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name[2-amino-2-(4-methylphenyl)cyclopropyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(C2(N)CC2OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO2/c1-7-2-4-8(5-3-7)11(16)6-9(11)18-10(17)12(13,14)15/h2-5,9H,6,16H2,1H3
InChIKeyURNBLIJMHGZPJM-UHFFFAOYSA-N
XLogP2.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-amino-2-(4-methylphenyl)cyclopropyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-amino-2-(4-methylphenyl)cyclopropyl] 2,2,2-trifluoroacetate (CID 170786168) is [2-amino-2-(4-methylphenyl)cyclopropyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-amino-2-(4-methylphenyl)cyclopropyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-amino-2-(4-methylphenyl)cyclopropyl] 2,2,2-trifluoroacetate is Cc1ccc(C2(N)CC2OC(=O)C(F)(F)F)cc1.
What is the InChIKey of [2-amino-2-(4-methylphenyl)cyclopropyl] 2,2,2-trifluoroacetate?
The InChIKey is URNBLIJMHGZPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-7-2-4-8(5-3-7)11(16)6-9(11)18-10(17)12(13,14)15/h2-5,9H,6,16H2,1H3.
What are the key properties of [2-amino-2-(4-methylphenyl)cyclopropyl] 2,2,2-trifluoroacetate?
[2-amino-2-(4-methylphenyl)cyclopropyl] 2,2,2-trifluoroacetate has a molecular weight of 259.23 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(4-methylphenyl)cyclopropyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 170786168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).