(2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

C12H13F3N2O4 — CID 97349753

IUPAC(2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCCO[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O4/c1-3-21-7(2)11(18)16-8-4-5-10(17(19)20)9(6-8)12(13,14)15/h4-7H,3H2,1-2H3,(H,16,18)/t7-/m1/s1
InChIKeyHUUGJYLAYMYLSH-SSDOTTSWSA-N
MW306.24 g/mol
LogP2.98
Rot. Bonds5

About (2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

(2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 97349753) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is (2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID97349753
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name(2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCCO[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O4/c1-3-21-7(2)11(18)16-8-4-5-10(17(19)20)9(6-8)12(13,14)15/h4-7H,3H2,1-2H3,(H,16,18)/t7-/m1/s1
InChIKeyHUUGJYLAYMYLSH-SSDOTTSWSA-N
XLogP2.98
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.98
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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Related Compounds

(2R)-3-bromo-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 142684017
(3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 97349755
2-methyl-N-[[4-nitro-3-(trifluoromethyl)phenyl]carbamothioyl]propanamide
CID 154147618
2-methoxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 3959919
3-(4-fluorophenyl)sulfanyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 143036883
(2S)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide
CID 142117354
(2R)-2,3-dihydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 102197176
3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol
CID 143036887
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 3834916
(2R)-N-(3-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 38925963
3-(1-hydroxyethyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 86797461
N-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
CID 63925101

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (CID 97349753) is (2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is CCO[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is HUUGJYLAYMYLSH-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-3-21-7(2)11(18)16-8-4-5-10(17(19)20)9(6-8)12(13,14)15/h4-7H,3H2,1-2H3,(H,16,18)/t7-/m1/s1.
What are the key properties of (2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
(2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 306.24 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 97349753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).