N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexanamine

C12H21ClF3NO — CID 55183478

IUPACN-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexanamine
SMILESFC(F)(F)COCCN(CCCl)C1CCCCC1
InChIInChI=1S/C12H21ClF3NO/c13-6-7-17(11-4-2-1-3-5-11)8-9-18-10-12(14,15)16/h11H,1-10H2
InChIKeyCLBJKDDTSXSVJC-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.44
Rot. Bonds7

About N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexanamine

N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexanamine (PubChem CID 55183478) has the molecular formula C12H21ClF3NO and a molecular weight of 287.75 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexanamine
PubChem CID55183478
Molecular FormulaC12H21ClF3NO
Molecular Weight287.75 g/mol
Exact Mass287.13
IUPAC NameN-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexanamine
SMILESFC(F)(F)COCCN(CCCl)C1CCCCC1
InChIInChI=1S/C12H21ClF3NO/c13-6-7-17(11-4-2-1-3-5-11)8-9-18-10-12(14,15)16/h11H,1-10H2
InChIKeyCLBJKDDTSXSVJC-UHFFFAOYSA-N
XLogP3.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexanamine?
The IUPAC name of N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexanamine (CID 55183478) is N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexanamine.
What is the SMILES notation for N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexanamine?
The canonical SMILES for N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexanamine is FC(F)(F)COCCN(CCCl)C1CCCCC1.
What is the InChIKey of N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexanamine?
The InChIKey is CLBJKDDTSXSVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClF3NO/c13-6-7-17(11-4-2-1-3-5-11)8-9-18-10-12(14,15)16/h11H,1-10H2.
What are the key properties of N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexanamine?
N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexanamine has a molecular weight of 287.75 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexanamine is sourced from PubChem (CID 55183478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).