N-[(2-fluorophenyl)methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide

C19H18FNO2 — CID 718064

IUPACN-[(2-fluorophenyl)methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
SMILESCC(C)(O)C#Cc1ccc(C(=O)NCc2ccccc2F)cc1
InChIInChI=1S/C19H18FNO2/c1-19(2,23)12-11-14-7-9-15(10-8-14)18(22)21-13-16-5-3-4-6-17(16)20/h3-10,23H,13H2,1-2H3,(H,21,22)
InChIKeyKRZTWIRUUUYKKT-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.88
Rot. Bonds3

About N-[(2-fluorophenyl)methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide

N-[(2-fluorophenyl)methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide (PubChem CID 718064) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
PubChem CID718064
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC NameN-[(2-fluorophenyl)methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
SMILESCC(C)(O)C#Cc1ccc(C(=O)NCc2ccccc2F)cc1
InChIInChI=1S/C19H18FNO2/c1-19(2,23)12-11-14-7-9-15(10-8-14)18(22)21-13-16-5-3-4-6-17(16)20/h3-10,23H,13H2,1-2H3,(H,21,22)
InChIKeyKRZTWIRUUUYKKT-UHFFFAOYSA-N
XLogP2.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.88
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 N-[(2-fluorophenyl)methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide (CID 718064) is N-[(2-fluorophenyl)methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide is CC(C)(O)C#Cc1ccc(C(=O)NCc2ccccc2F)cc1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
The InChIKey is KRZTWIRUUUYKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2/c1-19(2,23)12-11-14-7-9-15(10-8-14)18(22)21-13-16-5-3-4-6-17(16)20/h3-10,23H,13H2,1-2H3,(H,21,22).
What are the key properties of N-[(2-fluorophenyl)methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
N-[(2-fluorophenyl)methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide has a molecular weight of 311.36 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide is sourced from PubChem (CID 718064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).