(2R)-2-(4-methyl-2-nitrophenoxy)-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide

C17H14F3N3O6 — CID 8562702

IUPAC(2R)-2-(4-methyl-2-nitrophenoxy)-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
SMILESCc1ccc(O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14F3N3O6/c1-9-3-6-15(14(7-9)23(27)28)29-10(2)16(24)21-13-5-4-11(22(25)26)8-12(13)17(18,19)20/h3-8,10H,1-2H3,(H,21,24)/t10-/m1/s1
InChIKeyDMKYJAOTYCGJCV-SNVBAGLBSA-N
MW413.31 g/mol
LogP4.24
Rot. Bonds6

About (2R)-2-(4-methyl-2-nitrophenoxy)-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide

(2R)-2-(4-methyl-2-nitrophenoxy)-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide (PubChem CID 8562702) has the molecular formula C17H14F3N3O6 and a molecular weight of 413.31 g/mol. Its IUPAC name is (2R)-2-(4-methyl-2-nitrophenoxy)-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-methyl-2-nitrophenoxy)-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
PubChem CID8562702
Molecular FormulaC17H14F3N3O6
Molecular Weight413.31 g/mol
Exact Mass413.08
IUPAC Name(2R)-2-(4-methyl-2-nitrophenoxy)-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
SMILESCc1ccc(O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14F3N3O6/c1-9-3-6-15(14(7-9)23(27)28)29-10(2)16(24)21-13-5-4-11(22(25)26)8-12(13)17(18,19)20/h3-8,10H,1-2H3,(H,21,24)/t10-/m1/s1
InChIKeyDMKYJAOTYCGJCV-SNVBAGLBSA-N
XLogP4.24
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 54.24
H-Bond Donors ≤ 51
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

(2R)-N-(2-bromo-4-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941347
(2R)-N-(4-methoxy-2-nitrophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941065
(2S)-N-(2-chlorophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941027
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 114014303
(2S)-N-(2,4-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947097
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941358
(2R)-2-(4-methyl-2-nitrophenoxy)-N-(3-methylphenyl)propanamide
CID 8562253
2-(2,5-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)propanamide
CID 4944716
(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethylphenoxy)propanamide
CID 1019961
(2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7990835
(2S)-N-(2,4-dimethylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide
CID 8558864

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methyl-2-nitrophenoxy)-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2R)-2-(4-methyl-2-nitrophenoxy)-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide (CID 8562702) is (2R)-2-(4-methyl-2-nitrophenoxy)-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-(4-methyl-2-nitrophenoxy)-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2R)-2-(4-methyl-2-nitrophenoxy)-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide is Cc1ccc(O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-(4-methyl-2-nitrophenoxy)-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is DMKYJAOTYCGJCV-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H14F3N3O6/c1-9-3-6-15(14(7-9)23(27)28)29-10(2)16(24)21-13-5-4-11(22(25)26)8-12(13)17(18,19)20/h3-8,10H,1-2H3,(H,21,24)/t10-/m1/s1.
What are the key properties of (2R)-2-(4-methyl-2-nitrophenoxy)-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?
(2R)-2-(4-methyl-2-nitrophenoxy)-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 413.31 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methyl-2-nitrophenoxy)-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 8562702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).