3-(3-hydroxy-3-methylbut-1-ynyl)-N-(1,1,1-trifluoropropan-2-yl)benzamide

C15H16F3NO2 — CID 131921968

IUPAC3-(3-hydroxy-3-methylbut-1-ynyl)-N-(1,1,1-trifluoropropan-2-yl)benzamide
SMILESCC(NC(=O)c1cccc(C#CC(C)(C)O)c1)C(F)(F)F
InChIInChI=1S/C15H16F3NO2/c1-10(15(16,17)18)19-13(20)12-6-4-5-11(9-12)7-8-14(2,3)21/h4-6,9-10,21H,1-3H3,(H,19,20)
InChIKeyVNIIHZGLWWZNMO-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.49
Rot. Bonds2

About 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(1,1,1-trifluoropropan-2-yl)benzamide

3-(3-hydroxy-3-methylbut-1-ynyl)-N-(1,1,1-trifluoropropan-2-yl)benzamide (PubChem CID 131921968) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(1,1,1-trifluoropropan-2-yl)benzamide.

Molecular Properties

Compound Name3-(3-hydroxy-3-methylbut-1-ynyl)-N-(1,1,1-trifluoropropan-2-yl)benzamide
PubChem CID131921968
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name3-(3-hydroxy-3-methylbut-1-ynyl)-N-(1,1,1-trifluoropropan-2-yl)benzamide
SMILESCC(NC(=O)c1cccc(C#CC(C)(C)O)c1)C(F)(F)F
InChIInChI=1S/C15H16F3NO2/c1-10(15(16,17)18)19-13(20)12-6-4-5-11(9-12)7-8-14(2,3)21/h4-6,9-10,21H,1-3H3,(H,19,20)
InChIKeyVNIIHZGLWWZNMO-UHFFFAOYSA-N
XLogP2.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(1,1,1-trifluoropropan-2-yl)benzamide?
The IUPAC name of 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(1,1,1-trifluoropropan-2-yl)benzamide (CID 131921968) is 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(1,1,1-trifluoropropan-2-yl)benzamide.
What is the SMILES notation for 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(1,1,1-trifluoropropan-2-yl)benzamide?
The canonical SMILES for 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(1,1,1-trifluoropropan-2-yl)benzamide is CC(NC(=O)c1cccc(C#CC(C)(C)O)c1)C(F)(F)F.
What is the InChIKey of 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(1,1,1-trifluoropropan-2-yl)benzamide?
The InChIKey is VNIIHZGLWWZNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2/c1-10(15(16,17)18)19-13(20)12-6-4-5-11(9-12)7-8-14(2,3)21/h4-6,9-10,21H,1-3H3,(H,19,20).
What are the key properties of 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(1,1,1-trifluoropropan-2-yl)benzamide?
3-(3-hydroxy-3-methylbut-1-ynyl)-N-(1,1,1-trifluoropropan-2-yl)benzamide has a molecular weight of 299.29 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(1,1,1-trifluoropropan-2-yl)benzamide is sourced from PubChem (CID 131921968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).