(2R)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-phenylmorpholine

C17H14F3N3O5 — CID 97015229

IUPAC(2R)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-phenylmorpholine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCO[C@H](c2ccccc2)C1
InChIInChI=1S/C17H14F3N3O5/c18-17(19,20)12-8-13(22(24)25)16(14(9-12)23(26)27)21-6-7-28-15(10-21)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,10H2/t15-/m0/s1
InChIKeyDEXMFGHBZDOWEV-HNNXBMFYSA-N
MW397.31 g/mol
LogP4.10
Rot. Bonds4

About (2R)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-phenylmorpholine

(2R)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-phenylmorpholine (PubChem CID 97015229) has the molecular formula C17H14F3N3O5 and a molecular weight of 397.31 g/mol. Its IUPAC name is (2R)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-phenylmorpholine.

Molecular Properties

Compound Name(2R)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-phenylmorpholine
PubChem CID97015229
Molecular FormulaC17H14F3N3O5
Molecular Weight397.31 g/mol
Exact Mass397.09
IUPAC Name(2R)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-phenylmorpholine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCO[C@H](c2ccccc2)C1
InChIInChI=1S/C17H14F3N3O5/c18-17(19,20)12-8-13(22(24)25)16(14(9-12)23(26)27)21-6-7-28-15(10-21)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,10H2/t15-/m0/s1
InChIKeyDEXMFGHBZDOWEV-HNNXBMFYSA-N
XLogP4.10
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine
CID 133363538
4-(3-nitro-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]morpholine
CID 133449807
4-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine
CID 87083025
2-(4-bromophenyl)-4-(2-nitrophenyl)morpholine
CID 47983309
(3S,5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine
CID 7313016
(3R,5R)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine
CID 7313018
2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 133323042
(2R)-4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-phenylmorpholine
CID 94819276
4-(5-phenyl-1,2,4-oxadiazol-3-yl)-2-[3-(trifluoromethyl)phenyl]morpholine
CID 133483815
3-[(2R)-4-(6-methyl-3-nitro-2-pyridinyl)morpholin-2-yl]phenol
CID 97069419
1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 5161589
(5-chloro-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone
CID 16894667

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-phenylmorpholine?
The IUPAC name of (2R)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-phenylmorpholine (CID 97015229) is (2R)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-phenylmorpholine.
What is the SMILES notation for (2R)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-phenylmorpholine?
The canonical SMILES for (2R)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-phenylmorpholine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCO[C@H](c2ccccc2)C1.
What is the InChIKey of (2R)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-phenylmorpholine?
The InChIKey is DEXMFGHBZDOWEV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H14F3N3O5/c18-17(19,20)12-8-13(22(24)25)16(14(9-12)23(26)27)21-6-7-28-15(10-21)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,10H2/t15-/m0/s1.
What are the key properties of (2R)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-phenylmorpholine?
(2R)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-phenylmorpholine has a molecular weight of 397.31 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-phenylmorpholine is sourced from PubChem (CID 97015229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).