(3R)-3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]morpholine-4-carboxamide

C13H14F3N3O4 — CID 99714139

IUPAC(3R)-3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]morpholine-4-carboxamide
SMILESC[C@@H]1COCCN1C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N3O4/c1-8-7-23-5-4-18(8)12(20)17-9-2-3-11(19(21)22)10(6-9)13(14,15)16/h2-3,6,8H,4-5,7H2,1H3,(H,17,20)/t8-/m1/s1
InChIKeyYHBRXNHVCGRHSX-MRVPVSSYSA-N
MW333.27 g/mol
LogP2.87
Rot. Bonds2

About (3R)-3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]morpholine-4-carboxamide

(3R)-3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]morpholine-4-carboxamide (PubChem CID 99714139) has the molecular formula C13H14F3N3O4 and a molecular weight of 333.27 g/mol. Its IUPAC name is (3R)-3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]morpholine-4-carboxamide.

Molecular Properties

Compound Name(3R)-3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]morpholine-4-carboxamide
PubChem CID99714139
Molecular FormulaC13H14F3N3O4
Molecular Weight333.27 g/mol
Exact Mass333.09
IUPAC Name(3R)-3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]morpholine-4-carboxamide
SMILESC[C@@H]1COCCN1C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N3O4/c1-8-7-23-5-4-18(8)12(20)17-9-2-3-11(19(21)22)10(6-9)13(14,15)16/h2-3,6,8H,4-5,7H2,1H3,(H,17,20)/t8-/m1/s1
InChIKeyYHBRXNHVCGRHSX-MRVPVSSYSA-N
XLogP2.87
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]morpholine-4-carboxamide?
The IUPAC name of (3R)-3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]morpholine-4-carboxamide (CID 99714139) is (3R)-3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]morpholine-4-carboxamide.
What is the SMILES notation for (3R)-3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]morpholine-4-carboxamide?
The canonical SMILES for (3R)-3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]morpholine-4-carboxamide is C[C@@H]1COCCN1C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of (3R)-3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]morpholine-4-carboxamide?
The InChIKey is YHBRXNHVCGRHSX-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H14F3N3O4/c1-8-7-23-5-4-18(8)12(20)17-9-2-3-11(19(21)22)10(6-9)13(14,15)16/h2-3,6,8H,4-5,7H2,1H3,(H,17,20)/t8-/m1/s1.
What are the key properties of (3R)-3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]morpholine-4-carboxamide?
(3R)-3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]morpholine-4-carboxamide has a molecular weight of 333.27 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 99714139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).