4-[4-nitro-2-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine

C15H13F3N2O3S — CID 133363573

IUPAC4-[4-nitro-2-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine
SMILESO=[N+]([O-])c1ccc(N2CCOC(c3cccs3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C15H13F3N2O3S/c16-15(17,18)11-8-10(20(21)22)3-4-12(11)19-5-6-23-13(9-19)14-2-1-7-24-14/h1-4,7-8,13H,5-6,9H2
InChIKeyOEYHREXHEWVUIU-UHFFFAOYSA-N
MW358.34 g/mol
LogP4.25
Rot. Bonds3

About 4-[4-nitro-2-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine

4-[4-nitro-2-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine (PubChem CID 133363573) has the molecular formula C15H13F3N2O3S and a molecular weight of 358.34 g/mol. Its IUPAC name is 4-[4-nitro-2-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine.

Molecular Properties

Compound Name4-[4-nitro-2-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine
PubChem CID133363573
Molecular FormulaC15H13F3N2O3S
Molecular Weight358.34 g/mol
Exact Mass358.06
IUPAC Name4-[4-nitro-2-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine
SMILESO=[N+]([O-])c1ccc(N2CCOC(c3cccs3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C15H13F3N2O3S/c16-15(17,18)11-8-10(20(21)22)3-4-12(11)19-5-6-23-13(9-19)14-2-1-7-24-14/h1-4,7-8,13H,5-6,9H2
InChIKeyOEYHREXHEWVUIU-UHFFFAOYSA-N
XLogP4.25
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dinitrophenyl)-2-thiophen-2-ylmorpholine
CID 133363496
4-[2-(methoxymethyl)-4-nitrophenyl]-2-thiophen-2-ylmorpholine
CID 133363702
4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine
CID 133363538
4-(2-nitrophenyl)-2-thiophen-2-ylmorpholine
CID 133363741
3-nitro-4-(2-thiophen-2-ylmorpholin-4-yl)benzonitrile
CID 133363654
2-thiophen-2-yl-4-[6-(trifluoromethyl)pyridazin-3-yl]morpholine
CID 133420353
4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-2-thiophen-2-ylmorpholine
CID 133363720
(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 51984220
1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine
CID 133301456
4-(4-methyl-3-nitro-2-pyridinyl)-2-thiophen-2-ylmorpholine
CID 133363579
2-[4-nitro-2-(trifluoromethyl)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305746
ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 145278846

Frequently Asked Questions

What is the IUPAC name of 4-[4-nitro-2-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine?
The IUPAC name of 4-[4-nitro-2-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine (CID 133363573) is 4-[4-nitro-2-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine.
What is the SMILES notation for 4-[4-nitro-2-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine?
The canonical SMILES for 4-[4-nitro-2-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine is O=[N+]([O-])c1ccc(N2CCOC(c3cccs3)C2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-nitro-2-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine?
The InChIKey is OEYHREXHEWVUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3S/c16-15(17,18)11-8-10(20(21)22)3-4-12(11)19-5-6-23-13(9-19)14-2-1-7-24-14/h1-4,7-8,13H,5-6,9H2.
What are the key properties of 4-[4-nitro-2-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine?
4-[4-nitro-2-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine has a molecular weight of 358.34 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-nitro-2-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine is sourced from PubChem (CID 133363573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).