(4-aminocyclohexyl) 2,2,2-trifluoroacetate

C8H12F3NO2 — CID 68981392

IUPAC(4-aminocyclohexyl) 2,2,2-trifluoroacetate
SMILESNC1CCC(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H12F3NO2/c9-8(10,11)7(13)14-6-3-1-5(12)2-4-6/h5-6H,1-4,12H2
InChIKeyZTSNKSLPQUTQAU-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.36
Rot. Bonds1

About (4-aminocyclohexyl) 2,2,2-trifluoroacetate

(4-aminocyclohexyl) 2,2,2-trifluoroacetate (PubChem CID 68981392) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is (4-aminocyclohexyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-aminocyclohexyl) 2,2,2-trifluoroacetate
PubChem CID68981392
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name(4-aminocyclohexyl) 2,2,2-trifluoroacetate
SMILESNC1CCC(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H12F3NO2/c9-8(10,11)7(13)14-6-3-1-5(12)2-4-6/h5-6H,1-4,12H2
InChIKeyZTSNKSLPQUTQAU-UHFFFAOYSA-N
XLogP1.36
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-aminocyclohexyl) 2,2,2-trifluoroacetate?
The IUPAC name of (4-aminocyclohexyl) 2,2,2-trifluoroacetate (CID 68981392) is (4-aminocyclohexyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-aminocyclohexyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (4-aminocyclohexyl) 2,2,2-trifluoroacetate is NC1CCC(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of (4-aminocyclohexyl) 2,2,2-trifluoroacetate?
The InChIKey is ZTSNKSLPQUTQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c9-8(10,11)7(13)14-6-3-1-5(12)2-4-6/h5-6H,1-4,12H2.
What are the key properties of (4-aminocyclohexyl) 2,2,2-trifluoroacetate?
(4-aminocyclohexyl) 2,2,2-trifluoroacetate has a molecular weight of 211.18 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminocyclohexyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 68981392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).