2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide

C12H13F3N2O4 — CID 19603162

IUPAC2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
SMILESCCC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O4/c1-3-11(2,19)10(18)16-7-4-5-9(17(20)21)8(6-7)12(13,14)15/h4-6,19H,3H2,1-2H3,(H,16,18)
InChIKeyLMARIDXGCLHEQB-UHFFFAOYSA-N
MW306.24 g/mol
LogP2.71
Rot. Bonds4

About 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide

2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide (PubChem CID 19603162) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
PubChem CID19603162
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
SMILESCCC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O4/c1-3-11(2,19)10(18)16-7-4-5-9(17(20)21)8(6-7)12(13,14)15/h4-6,19H,3H2,1-2H3,(H,16,18)
InChIKeyLMARIDXGCLHEQB-UHFFFAOYSA-N
XLogP2.71
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.71
H-Bond Donors ≤ 52
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

CID 3397
CID 3397
CID 91649
CID 91649
CID 5287785
CID 5287785
CID 11742733
CID 11742733
CID 10071929
CID 10071929
CID 10092430
CID 10092430
CID 10067789
CID 10067789
CID 75936
CID 75936
CID 9930988
CID 9930988
CID 246769
CID 246769
CID 540430
CID 540430
CID 23648214
CID 23648214

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide (CID 19603162) is 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide is CCC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is LMARIDXGCLHEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-3-11(2,19)10(18)16-7-4-5-9(17(20)21)8(6-7)12(13,14)15/h4-6,19H,3H2,1-2H3,(H,16,18).
What are the key properties of 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide?
2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 306.24 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 19603162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).