(4-amino-1-methylcyclohexyl) 2,2,2-trifluoroacetate

C9H14F3NO2 — CID 70235576

IUPAC(4-amino-1-methylcyclohexyl) 2,2,2-trifluoroacetate
SMILESCC1(OC(=O)C(F)(F)F)CCC(N)CC1
InChIInChI=1S/C9H14F3NO2/c1-8(4-2-6(13)3-5-8)15-7(14)9(10,11)12/h6H,2-5,13H2,1H3
InChIKeyODSCZWRXERXFLJ-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.75
Rot. Bonds1

About (4-amino-1-methylcyclohexyl) 2,2,2-trifluoroacetate

(4-amino-1-methylcyclohexyl) 2,2,2-trifluoroacetate (PubChem CID 70235576) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is (4-amino-1-methylcyclohexyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-amino-1-methylcyclohexyl) 2,2,2-trifluoroacetate
PubChem CID70235576
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name(4-amino-1-methylcyclohexyl) 2,2,2-trifluoroacetate
SMILESCC1(OC(=O)C(F)(F)F)CCC(N)CC1
InChIInChI=1S/C9H14F3NO2/c1-8(4-2-6(13)3-5-8)15-7(14)9(10,11)12/h6H,2-5,13H2,1H3
InChIKeyODSCZWRXERXFLJ-UHFFFAOYSA-N
XLogP1.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-amino-1-methylcyclohexyl) 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-amino-1-methylcyclohexyl) 2,2,2-trifluoroacetate?
The IUPAC name of (4-amino-1-methylcyclohexyl) 2,2,2-trifluoroacetate (CID 70235576) is (4-amino-1-methylcyclohexyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-amino-1-methylcyclohexyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (4-amino-1-methylcyclohexyl) 2,2,2-trifluoroacetate is CC1(OC(=O)C(F)(F)F)CCC(N)CC1.
What is the InChIKey of (4-amino-1-methylcyclohexyl) 2,2,2-trifluoroacetate?
The InChIKey is ODSCZWRXERXFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-8(4-2-6(13)3-5-8)15-7(14)9(10,11)12/h6H,2-5,13H2,1H3.
What are the key properties of (4-amino-1-methylcyclohexyl) 2,2,2-trifluoroacetate?
(4-amino-1-methylcyclohexyl) 2,2,2-trifluoroacetate has a molecular weight of 225.21 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-methylcyclohexyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 70235576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).