3-[4-(methylamino)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate

C12H16F3NO2 — CID 91360718

IUPAC3-[4-(methylamino)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate
SMILESCNC1CCC(C#CCOC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H16F3NO2/c1-16-10-6-4-9(5-7-10)3-2-8-18-11(17)12(13,14)15/h9-10,16H,4-8H2,1H3
InChIKeyPTXHSMLEYAJLGU-UHFFFAOYSA-N
MW263.26 g/mol
LogP1.87
Rot. Bonds2

About 3-[4-(methylamino)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate

3-[4-(methylamino)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate (PubChem CID 91360718) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 3-[4-(methylamino)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[4-(methylamino)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate
PubChem CID91360718
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name3-[4-(methylamino)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate
SMILESCNC1CCC(C#CCOC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H16F3NO2/c1-16-10-6-4-9(5-7-10)3-2-8-18-11(17)12(13,14)15/h9-10,16H,4-8H2,1H3
InChIKeyPTXHSMLEYAJLGU-UHFFFAOYSA-N
XLogP1.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(methylamino)cyclohexyl]prop-2-ynyl 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

Related Compounds

CID 70020864
CID 70020864
CID 91095431
CID 91095431
CID 91330800
CID 91330800
CID 91607356
CID 91607356
CID 123293491
CID 123293491
CID 64753877
CID 64753877
CID 64754073
CID 64754073
CID 64755062
CID 64755062
CID 64755469
CID 64755469
CID 64757279
CID 64757279
CID 64759028
CID 64759028
CID 165890255
CID 165890255

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylamino)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-[4-(methylamino)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate (CID 91360718) is 3-[4-(methylamino)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[4-(methylamino)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-[4-(methylamino)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate is CNC1CCC(C#CCOC(=O)C(F)(F)F)CC1.
What is the InChIKey of 3-[4-(methylamino)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate?
The InChIKey is PTXHSMLEYAJLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2/c1-16-10-6-4-9(5-7-10)3-2-8-18-11(17)12(13,14)15/h9-10,16H,4-8H2,1H3.
What are the key properties of 3-[4-(methylamino)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate?
3-[4-(methylamino)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate has a molecular weight of 263.26 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylamino)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91360718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).