N-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine

C13H18ClF3N2O — CID 107488937

IUPACN-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine
SMILESCOc1c(C)cnc(CN(CCCl)CC(F)(F)F)c1C
InChIInChI=1S/C13H18ClF3N2O/c1-9-6-18-11(10(2)12(9)20-3)7-19(5-4-14)8-13(15,16)17/h6H,4-5,7-8H2,1-3H3
InChIKeyQYCGVWXSPSXELC-UHFFFAOYSA-N
MW310.75 g/mol
LogP3.31
Rot. Bonds6

About N-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine

N-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine (PubChem CID 107488937) has the molecular formula C13H18ClF3N2O and a molecular weight of 310.75 g/mol. Its IUPAC name is N-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine
PubChem CID107488937
Molecular FormulaC13H18ClF3N2O
Molecular Weight310.75 g/mol
Exact Mass310.11
IUPAC NameN-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine
SMILESCOc1c(C)cnc(CN(CCCl)CC(F)(F)F)c1C
InChIInChI=1S/C13H18ClF3N2O/c1-9-6-18-11(10(2)12(9)20-3)7-19(5-4-14)8-13(15,16)17/h6H,4-5,7-8H2,1-3H3
InChIKeyQYCGVWXSPSXELC-UHFFFAOYSA-N
XLogP3.31
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.75
LogP ≤ 53.31
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-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine?
The IUPAC name of N-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine (CID 107488937) is N-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine.
What is the SMILES notation for N-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine?
The canonical SMILES for N-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine is COc1c(C)cnc(CN(CCCl)CC(F)(F)F)c1C.
What is the InChIKey of N-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine?
The InChIKey is QYCGVWXSPSXELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N2O/c1-9-6-18-11(10(2)12(9)20-3)7-19(5-4-14)8-13(15,16)17/h6H,4-5,7-8H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine?
N-(2-chloroethyl)-2,2,2-trifluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine has a molecular weight of 310.75 g/mol, XLogP of 3.31, 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-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine is sourced from PubChem (CID 107488937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).