4-[4-(methylamino)cyclohexyl]butyl 2,2,2-trifluoroacetate

C13H22F3NO2 — CID 91330800

IUPAC4-[4-(methylamino)cyclohexyl]butyl 2,2,2-trifluoroacetate
SMILESCNC1CCC(CCCCOC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO2/c1-17-11-7-5-10(6-8-11)4-2-3-9-19-12(18)13(14,15)16/h10-11,17H,2-9H2,1H3
InChIKeyRBOUOOXCXGCEOR-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.04
Rot. Bonds6

About 4-[4-(methylamino)cyclohexyl]butyl 2,2,2-trifluoroacetate

4-[4-(methylamino)cyclohexyl]butyl 2,2,2-trifluoroacetate (PubChem CID 91330800) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-[4-(methylamino)cyclohexyl]butyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-[4-(methylamino)cyclohexyl]butyl 2,2,2-trifluoroacetate
PubChem CID91330800
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name4-[4-(methylamino)cyclohexyl]butyl 2,2,2-trifluoroacetate
SMILESCNC1CCC(CCCCOC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO2/c1-17-11-7-5-10(6-8-11)4-2-3-9-19-12(18)13(14,15)16/h10-11,17H,2-9H2,1H3
InChIKeyRBOUOOXCXGCEOR-UHFFFAOYSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylamino)cyclohexyl]butyl 2,2,2-trifluoroacetate?
The IUPAC name of 4-[4-(methylamino)cyclohexyl]butyl 2,2,2-trifluoroacetate (CID 91330800) is 4-[4-(methylamino)cyclohexyl]butyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 4-[4-(methylamino)cyclohexyl]butyl 2,2,2-trifluoroacetate?
The canonical SMILES for 4-[4-(methylamino)cyclohexyl]butyl 2,2,2-trifluoroacetate is CNC1CCC(CCCCOC(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-[4-(methylamino)cyclohexyl]butyl 2,2,2-trifluoroacetate?
The InChIKey is RBOUOOXCXGCEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-17-11-7-5-10(6-8-11)4-2-3-9-19-12(18)13(14,15)16/h10-11,17H,2-9H2,1H3.
What are the key properties of 4-[4-(methylamino)cyclohexyl]butyl 2,2,2-trifluoroacetate?
4-[4-(methylamino)cyclohexyl]butyl 2,2,2-trifluoroacetate has a molecular weight of 281.32 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylamino)cyclohexyl]butyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91330800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).