(3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide

C12H13F3N2O4 — CID 97349755

IUPAC(3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
SMILESCO[C@H](C)CC(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O4/c1-7(21-2)5-11(18)16-8-3-4-10(17(19)20)9(6-8)12(13,14)15/h3-4,6-7H,5H2,1-2H3,(H,16,18)/t7-/m1/s1
InChIKeyAOBSDGIBYZVTMU-SSDOTTSWSA-N
MW306.24 g/mol
LogP2.98
Rot. Bonds5

About (3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide

(3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide (PubChem CID 97349755) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is (3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name(3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
PubChem CID97349755
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name(3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
SMILESCO[C@H](C)CC(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O4/c1-7(21-2)5-11(18)16-8-3-4-10(17(19)20)9(6-8)12(13,14)15/h3-4,6-7H,5H2,1-2H3,(H,16,18)/t7-/m1/s1
InChIKeyAOBSDGIBYZVTMU-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

3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol
CID 143036887
(2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 97349753
2-methoxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 3959919
(2R)-3-bromo-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 142684017
2-methyl-N-[[4-nitro-3-(trifluoromethyl)phenyl]carbamothioyl]propanamide
CID 154147618
(2R)-2,3-dihydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 102197176
N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropanamide
CID 25095580
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 3834916
4-bromo-3,5-dimethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 112807205
N-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
CID 63925101
methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 124507305
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of (3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide (CID 97349755) is (3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for (3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for (3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide is CO[C@H](C)CC(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of (3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is AOBSDGIBYZVTMU-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-7(21-2)5-11(18)16-8-3-4-10(17(19)20)9(6-8)12(13,14)15/h3-4,6-7H,5H2,1-2H3,(H,16,18)/t7-/m1/s1.
What are the key properties of (3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide?
(3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide 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 (3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 97349755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).