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

C9H14F3NO2 — CID 175210794

IUPAC(4-aminocyclohexyl)methyl 2,2,2-trifluoroacetate
SMILESNC1CCC(COC(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO2/c10-9(11,12)8(14)15-5-6-1-3-7(13)4-2-6/h6-7H,1-5,13H2
InChIKeyWCGSWBSJACIJQS-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.61
Rot. Bonds2

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

(4-aminocyclohexyl)methyl 2,2,2-trifluoroacetate (PubChem CID 175210794) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is (4-aminocyclohexyl)methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-aminocyclohexyl)methyl 2,2,2-trifluoroacetate
PubChem CID175210794
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name(4-aminocyclohexyl)methyl 2,2,2-trifluoroacetate
SMILESNC1CCC(COC(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO2/c10-9(11,12)8(14)15-5-6-1-3-7(13)4-2-6/h6-7H,1-5,13H2
InChIKeyWCGSWBSJACIJQS-UHFFFAOYSA-N
XLogP1.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-aminocyclohexyl)methyl 2,2,2-trifluoroacetate?
The IUPAC name of (4-aminocyclohexyl)methyl 2,2,2-trifluoroacetate (CID 175210794) is (4-aminocyclohexyl)methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-aminocyclohexyl)methyl 2,2,2-trifluoroacetate?
The canonical SMILES for (4-aminocyclohexyl)methyl 2,2,2-trifluoroacetate is NC1CCC(COC(=O)C(F)(F)F)CC1.
What is the InChIKey of (4-aminocyclohexyl)methyl 2,2,2-trifluoroacetate?
The InChIKey is WCGSWBSJACIJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c10-9(11,12)8(14)15-5-6-1-3-7(13)4-2-6/h6-7H,1-5,13H2.
What are the key properties of (4-aminocyclohexyl)methyl 2,2,2-trifluoroacetate?
(4-aminocyclohexyl)methyl 2,2,2-trifluoroacetate has a molecular weight of 225.21 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminocyclohexyl)methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 175210794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).