2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;2,2,3,3,5,5,6,6-octadeuteriothiomorpholine;1,2,3-trifluoro-5-nitrobenzene

C20H21F5N4O4S2 — CID 160857543

IUPAC2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;2,2,3,3,5,5,6,6-octadeuteriothiomorpholine;1,2,3-trifluoro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)c(F)c(F)c1.[2H]C1([2H])NC([2H])([2H])C([2H])([2H])SC1([2H])[2H].[2H]C1([2H])SC([2H])([2H])C([2H])([2H])N(c2c(F)cc([N+](=O)[O-])cc2F)C1([2H])[2H]
InChIInChI=1S/C10H10F2N2O2S.C6H2F3NO2.C4H9NS/c11-8-5-7(14(15)16)6-9(12)10(8)13-1-3-17-4-2-13;7-4-1-3(10(11)12)2-5(8)6(4)9;1-3-6-4-2-5-1/h5-6H,1-4H2;1-2H;5H,1-4H2/i1D2,2D2,3D2,4D2;;1D2,2D2,3D2,4D2
InChIKeySKBCZTNPIDYXJD-SLXWXECDSA-N
MW556.63 g/mol
LogP4.76
Rot. Bonds3

About 2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;2,2,3,3,5,5,6,6-octadeuteriothiomorpholine;1,2,3-trifluoro-5-nitrobenzene

2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;2,2,3,3,5,5,6,6-octadeuteriothiomorpholine;1,2,3-trifluoro-5-nitrobenzene (PubChem CID 160857543) has the molecular formula C20H21F5N4O4S2 and a molecular weight of 556.63 g/mol. Its IUPAC name is 2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;2,2,3,3,5,5,6,6-octadeuteriothiomorpholine;1,2,3-trifluoro-5-nitrobenzene.

Molecular Properties

Compound Name2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;2,2,3,3,5,5,6,6-octadeuteriothiomorpholine;1,2,3-trifluoro-5-nitrobenzene
PubChem CID160857543
Molecular FormulaC20H21F5N4O4S2
Molecular Weight556.63 g/mol
Exact Mass556.19
IUPAC Name2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;2,2,3,3,5,5,6,6-octadeuteriothiomorpholine;1,2,3-trifluoro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)c(F)c(F)c1.[2H]C1([2H])NC([2H])([2H])C([2H])([2H])SC1([2H])[2H].[2H]C1([2H])SC([2H])([2H])C([2H])([2H])N(c2c(F)cc([N+](=O)[O-])cc2F)C1([2H])[2H]
InChIInChI=1S/C10H10F2N2O2S.C6H2F3NO2.C4H9NS/c11-8-5-7(14(15)16)6-9(12)10(8)13-1-3-17-4-2-13;7-4-1-3(10(11)12)2-5(8)6(4)9;1-3-6-4-2-5-1/h5-6H,1-4H2;1-2H;5H,1-4H2/i1D2,2D2,3D2,4D2;;1D2,2D2,3D2,4D2
InChIKeySKBCZTNPIDYXJD-SLXWXECDSA-N
XLogP4.76
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.63
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;2,2,3,3,5,5,6,6-octadeuteriothiomorpholine;1,2,3-trifluoro-5-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-difluoro-4-(2,2,3,3,5,5,6,6-octadeuteriothiomorpholin-4-yl)aniline;2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine
CID 159810906
(1S,5R)-3-(2,6-difluoro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-ol
CID 59996355
(3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine
CID 124560155
1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol
CID 58296081
4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;N-ethyl-N-propan-2-ylpropan-2-amine
CID 166748432
(2,3-difluoro-5-nitrophenyl)phosphane
CID 142842521
5-bromo-2-(2,6-difluoro-4-nitrophenyl)-1,3-dihydroisoindole
CID 133471710
3-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 133328156
1-(2,6-difluoro-4-nitrophenyl)-4-ethoxy-1,4-azaphosphinane
CID 91137812
1-cyclopropyl-7-fluoro-5-nitro-3H-indol-2-one
CID 69275410
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
CID 21462602
1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine
CID 102068424

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;2,2,3,3,5,5,6,6-octadeuteriothiomorpholine;1,2,3-trifluoro-5-nitrobenzene?
The IUPAC name of 2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;2,2,3,3,5,5,6,6-octadeuteriothiomorpholine;1,2,3-trifluoro-5-nitrobenzene (CID 160857543) is 2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;2,2,3,3,5,5,6,6-octadeuteriothiomorpholine;1,2,3-trifluoro-5-nitrobenzene.
What is the SMILES notation for 2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;2,2,3,3,5,5,6,6-octadeuteriothiomorpholine;1,2,3-trifluoro-5-nitrobenzene?
The canonical SMILES for 2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;2,2,3,3,5,5,6,6-octadeuteriothiomorpholine;1,2,3-trifluoro-5-nitrobenzene is O=[N+]([O-])c1cc(F)c(F)c(F)c1.[2H]C1([2H])NC([2H])([2H])C([2H])([2H])SC1([2H])[2H].[2H]C1([2H])SC([2H])([2H])C([2H])([2H])N(c2c(F)cc([N+](=O)[O-])cc2F)C1([2H])[2H].
What is the InChIKey of 2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;2,2,3,3,5,5,6,6-octadeuteriothiomorpholine;1,2,3-trifluoro-5-nitrobenzene?
The InChIKey is SKBCZTNPIDYXJD-SLXWXECDSA-N. The full InChI is InChI=1S/C10H10F2N2O2S.C6H2F3NO2.C4H9NS/c11-8-5-7(14(15)16)6-9(12)10(8)13-1-3-17-4-2-13;7-4-1-3(10(11)12)2-5(8)6(4)9;1-3-6-4-2-5-1/h5-6H,1-4H2;1-2H;5H,1-4H2/i1D2,2D2,3D2,4D2;;1D2,2D2,3D2,4D2.
What are the key properties of 2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;2,2,3,3,5,5,6,6-octadeuteriothiomorpholine;1,2,3-trifluoro-5-nitrobenzene?
2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;2,2,3,3,5,5,6,6-octadeuteriothiomorpholine;1,2,3-trifluoro-5-nitrobenzene has a molecular weight of 556.63 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;2,2,3,3,5,5,6,6-octadeuteriothiomorpholine;1,2,3-trifluoro-5-nitrobenzene is sourced from PubChem (CID 160857543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).