N-tert-butyl-1-deuterioformamide;1-deuterio-3-methyl-3-phenylbutan-1-one

C16H25NO2 — CID 159885537

IUPACN-tert-butyl-1-deuterioformamide;1-deuterio-3-methyl-3-phenylbutan-1-one
SMILES[2H]C(=O)CC(C)(C)c1ccccc1.[2H]C(=O)NC(C)(C)C
InChIInChI=1S/C11H14O.C5H11NO/c1-11(2,8-9-12)10-6-4-3-5-7-10;1-5(2,3)6-4-7/h3-7,9H,8H2,1-2H3;4H,1-3H3,(H,6,7)/i9D;4D
InChIKeyNUBYGLGYRYNGBH-SGXBSXAJSA-N
MW265.39 g/mol
LogP3.08
Rot. Bonds3

About N-tert-butyl-1-deuterioformamide;1-deuterio-3-methyl-3-phenylbutan-1-one

N-tert-butyl-1-deuterioformamide;1-deuterio-3-methyl-3-phenylbutan-1-one (PubChem CID 159885537) has the molecular formula C16H25NO2 and a molecular weight of 265.39 g/mol. Its IUPAC name is N-tert-butyl-1-deuterioformamide;1-deuterio-3-methyl-3-phenylbutan-1-one.

Molecular Properties

Compound NameN-tert-butyl-1-deuterioformamide;1-deuterio-3-methyl-3-phenylbutan-1-one
PubChem CID159885537
Molecular FormulaC16H25NO2
Molecular Weight265.39 g/mol
Exact Mass265.20
IUPAC NameN-tert-butyl-1-deuterioformamide;1-deuterio-3-methyl-3-phenylbutan-1-one
SMILES[2H]C(=O)CC(C)(C)c1ccccc1.[2H]C(=O)NC(C)(C)C
InChIInChI=1S/C11H14O.C5H11NO/c1-11(2,8-9-12)10-6-4-3-5-7-10;1-5(2,3)6-4-7/h3-7,9H,8H2,1-2H3;4H,1-3H3,(H,6,7)/i9D;4D
InChIKeyNUBYGLGYRYNGBH-SGXBSXAJSA-N
XLogP3.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-deuterioformamide;1-deuterio-3-methyl-3-phenylbutan-1-one?
The IUPAC name of N-tert-butyl-1-deuterioformamide;1-deuterio-3-methyl-3-phenylbutan-1-one (CID 159885537) is N-tert-butyl-1-deuterioformamide;1-deuterio-3-methyl-3-phenylbutan-1-one.
What is the SMILES notation for N-tert-butyl-1-deuterioformamide;1-deuterio-3-methyl-3-phenylbutan-1-one?
The canonical SMILES for N-tert-butyl-1-deuterioformamide;1-deuterio-3-methyl-3-phenylbutan-1-one is [2H]C(=O)CC(C)(C)c1ccccc1.[2H]C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-1-deuterioformamide;1-deuterio-3-methyl-3-phenylbutan-1-one?
The InChIKey is NUBYGLGYRYNGBH-SGXBSXAJSA-N. The full InChI is InChI=1S/C11H14O.C5H11NO/c1-11(2,8-9-12)10-6-4-3-5-7-10;1-5(2,3)6-4-7/h3-7,9H,8H2,1-2H3;4H,1-3H3,(H,6,7)/i9D;4D.
What are the key properties of N-tert-butyl-1-deuterioformamide;1-deuterio-3-methyl-3-phenylbutan-1-one?
N-tert-butyl-1-deuterioformamide;1-deuterio-3-methyl-3-phenylbutan-1-one has a molecular weight of 265.39 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-deuterioformamide;1-deuterio-3-methyl-3-phenylbutan-1-one is sourced from PubChem (CID 159885537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).