N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-2,6-dinitro-4-(trifluoromethyl)aniline

C18H18F3N5O5 — CID 60504922

IUPACN-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCC1CN(c2ccc(CNc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cn2)CCO1
InChIInChI=1S/C18H18F3N5O5/c1-11-10-24(4-5-31-11)16-3-2-12(8-22-16)9-23-17-14(25(27)28)6-13(18(19,20)21)7-15(17)26(29)30/h2-3,6-8,11,23H,4-5,9-10H2,1H3
InChIKeyHCHNPRGVEAOAOU-UHFFFAOYSA-N
MW441.37 g/mol
LogP3.75
Rot. Bonds6

About N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-2,6-dinitro-4-(trifluoromethyl)aniline

N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 60504922) has the molecular formula C18H18F3N5O5 and a molecular weight of 441.37 g/mol. Its IUPAC name is N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID60504922
Molecular FormulaC18H18F3N5O5
Molecular Weight441.37 g/mol
Exact Mass441.13
IUPAC NameN-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCC1CN(c2ccc(CNc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cn2)CCO1
InChIInChI=1S/C18H18F3N5O5/c1-11-10-24(4-5-31-11)16-3-2-12(8-22-16)9-23-17-14(25(27)28)6-13(18(19,20)21)7-15(17)26(29)30/h2-3,6-8,11,23H,4-5,9-10H2,1H3
InChIKeyHCHNPRGVEAOAOU-UHFFFAOYSA-N
XLogP3.75
TPSA123.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-2,6-dinitro-4-(trifluoromethyl)aniline (CID 60504922) is N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-2,6-dinitro-4-(trifluoromethyl)aniline is CC1CN(c2ccc(CNc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cn2)CCO1.
What is the InChIKey of N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is HCHNPRGVEAOAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O5/c1-11-10-24(4-5-31-11)16-3-2-12(8-22-16)9-23-17-14(25(27)28)6-13(18(19,20)21)7-15(17)26(29)30/h2-3,6-8,11,23H,4-5,9-10H2,1H3.
What are the key properties of N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-2,6-dinitro-4-(trifluoromethyl)aniline?
N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 441.37 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 60504922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).