N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide

C12H19ClF3NO2 — CID 103212441

IUPACN-[[2-(chloromethyl)cyclohexyl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(COCC(F)(F)F)NCC1CCCCC1CCl
InChIInChI=1S/C12H19ClF3NO2/c13-5-9-3-1-2-4-10(9)6-17-11(18)7-19-8-12(14,15)16/h9-10H,1-8H2,(H,17,18)
InChIKeyIBBSXYIZCJGQRY-UHFFFAOYSA-N
MW301.74 g/mol
LogP2.73
Rot. Bonds6

About N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide

N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 103212441) has the molecular formula C12H19ClF3NO2 and a molecular weight of 301.74 g/mol. Its IUPAC name is N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[[2-(chloromethyl)cyclohexyl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID103212441
Molecular FormulaC12H19ClF3NO2
Molecular Weight301.74 g/mol
Exact Mass301.11
IUPAC NameN-[[2-(chloromethyl)cyclohexyl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(COCC(F)(F)F)NCC1CCCCC1CCl
InChIInChI=1S/C12H19ClF3NO2/c13-5-9-3-1-2-4-10(9)6-17-11(18)7-19-8-12(14,15)16/h9-10H,1-8H2,(H,17,18)
InChIKeyIBBSXYIZCJGQRY-UHFFFAOYSA-N
XLogP2.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide (CID 103212441) is N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide is O=C(COCC(F)(F)F)NCC1CCCCC1CCl.
What is the InChIKey of N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is IBBSXYIZCJGQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClF3NO2/c13-5-9-3-1-2-4-10(9)6-17-11(18)7-19-8-12(14,15)16/h9-10H,1-8H2,(H,17,18).
What are the key properties of N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide?
N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 301.74 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 103212441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).