N-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]ethanamine

C12H22ClF3N2O — CID 107488854

IUPACN-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]ethanamine
SMILESCC(C)N1CCOC(CN(CCCl)CC(F)(F)F)C1
InChIInChI=1S/C12H22ClF3N2O/c1-10(2)18-5-6-19-11(8-18)7-17(4-3-13)9-12(14,15)16/h10-11H,3-9H2,1-2H3
InChIKeyJDDXSAURJJRGDM-UHFFFAOYSA-N
MW302.77 g/mol
LogP2.20
Rot. Bonds6

About N-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]ethanamine

N-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]ethanamine (PubChem CID 107488854) has the molecular formula C12H22ClF3N2O and a molecular weight of 302.77 g/mol. Its IUPAC name is N-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]ethanamine
PubChem CID107488854
Molecular FormulaC12H22ClF3N2O
Molecular Weight302.77 g/mol
Exact Mass302.14
IUPAC NameN-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]ethanamine
SMILESCC(C)N1CCOC(CN(CCCl)CC(F)(F)F)C1
InChIInChI=1S/C12H22ClF3N2O/c1-10(2)18-5-6-19-11(8-18)7-17(4-3-13)9-12(14,15)16/h10-11H,3-9H2,1-2H3
InChIKeyJDDXSAURJJRGDM-UHFFFAOYSA-N
XLogP2.20
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.77
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloroethyl)-2,2,2-trifluoro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]ethanamine?
The IUPAC name of N-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]ethanamine (CID 107488854) is N-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]ethanamine.
What is the SMILES notation for N-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]ethanamine?
The canonical SMILES for N-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]ethanamine is CC(C)N1CCOC(CN(CCCl)CC(F)(F)F)C1.
What is the InChIKey of N-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]ethanamine?
The InChIKey is JDDXSAURJJRGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClF3N2O/c1-10(2)18-5-6-19-11(8-18)7-17(4-3-13)9-12(14,15)16/h10-11H,3-9H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]ethanamine?
N-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]ethanamine has a molecular weight of 302.77 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]ethanamine is sourced from PubChem (CID 107488854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).