4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine

C15H12F3N3O5S — CID 133363538

IUPAC4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCOC(c2cccs2)C1
InChIInChI=1S/C15H12F3N3O5S/c16-15(17,18)9-6-10(20(22)23)14(11(7-9)21(24)25)19-3-4-26-12(8-19)13-2-1-5-27-13/h1-2,5-7,12H,3-4,8H2
InChIKeyFAYAWADJEDQCPA-UHFFFAOYSA-N
MW403.34 g/mol
LogP4.16
Rot. Bonds4

About 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine

4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine (PubChem CID 133363538) has the molecular formula C15H12F3N3O5S and a molecular weight of 403.34 g/mol. Its IUPAC name is 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine.

Molecular Properties

Compound Name4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine
PubChem CID133363538
Molecular FormulaC15H12F3N3O5S
Molecular Weight403.34 g/mol
Exact Mass403.04
IUPAC Name4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCOC(c2cccs2)C1
InChIInChI=1S/C15H12F3N3O5S/c16-15(17,18)9-6-10(20(22)23)14(11(7-9)21(24)25)19-3-4-26-12(8-19)13-2-1-5-27-13/h1-2,5-7,12H,3-4,8H2
InChIKeyFAYAWADJEDQCPA-UHFFFAOYSA-N
XLogP4.16
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

(2R)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-phenylmorpholine
CID 97015229
4-(2-nitrophenyl)-2-thiophen-2-ylmorpholine
CID 133363741
4-[4-nitro-2-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine
CID 133363573
4-(2,4-dinitrophenyl)-2-thiophen-2-ylmorpholine
CID 133363496
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
2-thiophen-2-yl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine
CID 133363493
4-(4-methyl-3-nitro-2-pyridinyl)-2-thiophen-2-ylmorpholine
CID 133363579
4-[2-(methoxymethyl)-4-nitrophenyl]-2-thiophen-2-ylmorpholine
CID 133363702
2-thiophen-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]morpholine
CID 133363523
4-(3-nitro-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]morpholine
CID 133449807
3-chloro-2-(2-thiophen-2-ylmorpholin-4-yl)benzonitrile
CID 133363686

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine?
The IUPAC name of 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine (CID 133363538) is 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine.
What is the SMILES notation for 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine?
The canonical SMILES for 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCOC(c2cccs2)C1.
What is the InChIKey of 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine?
The InChIKey is FAYAWADJEDQCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O5S/c16-15(17,18)9-6-10(20(22)23)14(11(7-9)21(24)25)19-3-4-26-12(8-19)13-2-1-5-27-13/h1-2,5-7,12H,3-4,8H2.
What are the key properties of 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine?
4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine has a molecular weight of 403.34 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine is sourced from PubChem (CID 133363538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).