N-[[4-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-cyclopropyloxyethanamine

C12H14ClF3N2O — CID 142476085

IUPACN-[[4-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-cyclopropyloxyethanamine
SMILESFC(F)(F)c1cc(Cl)c(CNCCOC2CC2)cn1
InChIInChI=1S/C12H14ClF3N2O/c13-10-5-11(12(14,15)16)18-7-8(10)6-17-3-4-19-9-1-2-9/h5,7,9,17H,1-4,6H2
InChIKeyXZKMDFNEDVKCQE-UHFFFAOYSA-N
MW294.70 g/mol
LogP3.02
Rot. Bonds6

About N-[[4-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-cyclopropyloxyethanamine

N-[[4-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-cyclopropyloxyethanamine (PubChem CID 142476085) has the molecular formula C12H14ClF3N2O and a molecular weight of 294.70 g/mol. Its IUPAC name is N-[[4-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-cyclopropyloxyethanamine.

Molecular Properties

Compound NameN-[[4-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-cyclopropyloxyethanamine
PubChem CID142476085
Molecular FormulaC12H14ClF3N2O
Molecular Weight294.70 g/mol
Exact Mass294.07
IUPAC NameN-[[4-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-cyclopropyloxyethanamine
SMILESFC(F)(F)c1cc(Cl)c(CNCCOC2CC2)cn1
InChIInChI=1S/C12H14ClF3N2O/c13-10-5-11(12(14,15)16)18-7-8(10)6-17-3-4-19-9-1-2-9/h5,7,9,17H,1-4,6H2
InChIKeyXZKMDFNEDVKCQE-UHFFFAOYSA-N
XLogP3.02
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-cyclopropyloxyethanamine?
The IUPAC name of N-[[4-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-cyclopropyloxyethanamine (CID 142476085) is N-[[4-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-cyclopropyloxyethanamine.
What is the SMILES notation for N-[[4-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-cyclopropyloxyethanamine?
The canonical SMILES for N-[[4-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-cyclopropyloxyethanamine is FC(F)(F)c1cc(Cl)c(CNCCOC2CC2)cn1.
What is the InChIKey of N-[[4-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-cyclopropyloxyethanamine?
The InChIKey is XZKMDFNEDVKCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O/c13-10-5-11(12(14,15)16)18-7-8(10)6-17-3-4-19-9-1-2-9/h5,7,9,17H,1-4,6H2.
What are the key properties of N-[[4-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-cyclopropyloxyethanamine?
N-[[4-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-cyclopropyloxyethanamine has a molecular weight of 294.70 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-cyclopropyloxyethanamine is sourced from PubChem (CID 142476085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).