2-morpholin-4-yl-5-nitro-N-(2,2,2-trifluoroethyl)benzamide

C13H14F3N3O4 — CID 37266897

IUPAC2-morpholin-4-yl-5-nitro-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C13H14F3N3O4/c14-13(15,16)8-17-12(20)10-7-9(19(21)22)1-2-11(10)18-3-5-23-6-4-18/h1-2,7H,3-6,8H2,(H,17,20)
InChIKeyGTWSSUUUGLENQP-UHFFFAOYSA-N
MW333.27 g/mol
LogP1.72
Rot. Bonds4

About 2-morpholin-4-yl-5-nitro-N-(2,2,2-trifluoroethyl)benzamide

2-morpholin-4-yl-5-nitro-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 37266897) has the molecular formula C13H14F3N3O4 and a molecular weight of 333.27 g/mol. Its IUPAC name is 2-morpholin-4-yl-5-nitro-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-morpholin-4-yl-5-nitro-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID37266897
Molecular FormulaC13H14F3N3O4
Molecular Weight333.27 g/mol
Exact Mass333.09
IUPAC Name2-morpholin-4-yl-5-nitro-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C13H14F3N3O4/c14-13(15,16)8-17-12(20)10-7-9(19(21)22)1-2-11(10)18-3-5-23-6-4-18/h1-2,7H,3-6,8H2,(H,17,20)
InChIKeyGTWSSUUUGLENQP-UHFFFAOYSA-N
XLogP1.72
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
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

2-morpholin-4-yl-5-nitro-N-pentylbenzamide
CID 29196205
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 27343158
N-(2,6-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 51158852
N-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55595517
N-[(3-chlorophenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 7409532
N-(3,4-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 9210247
N-(4-hydroxycyclohexyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 78767414
2-morpholin-4-yl-5-nitro-N-(2-nitrophenyl)benzamide
CID 3524695
2-morpholin-4-yl-N-naphthalen-1-yl-5-nitrobenzamide
CID 7900478
2-(4-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 26244501
N-[[2-(ethoxymethyl)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55600348
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55782073

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-5-nitro-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-morpholin-4-yl-5-nitro-N-(2,2,2-trifluoroethyl)benzamide (CID 37266897) is 2-morpholin-4-yl-5-nitro-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-morpholin-4-yl-5-nitro-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-morpholin-4-yl-5-nitro-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of 2-morpholin-4-yl-5-nitro-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is GTWSSUUUGLENQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O4/c14-13(15,16)8-17-12(20)10-7-9(19(21)22)1-2-11(10)18-3-5-23-6-4-18/h1-2,7H,3-6,8H2,(H,17,20).
What are the key properties of 2-morpholin-4-yl-5-nitro-N-(2,2,2-trifluoroethyl)benzamide?
2-morpholin-4-yl-5-nitro-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 333.27 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-5-nitro-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 37266897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).