4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzamide

C16H20FNO3 — CID 61455637

IUPAC4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzamide
SMILESCOCC(C)N(C)C(=O)c1ccc(F)cc1C#CCCO
InChIInChI=1S/C16H20FNO3/c1-12(11-21-3)18(2)16(20)15-8-7-14(17)10-13(15)6-4-5-9-19/h7-8,10,12,19H,5,9,11H2,1-3H3
InChIKeyIXSZSPLWJLYXND-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.67
Rot. Bonds5

About 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzamide

4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzamide (PubChem CID 61455637) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzamide.

Molecular Properties

Compound Name4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzamide
PubChem CID61455637
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzamide
SMILESCOCC(C)N(C)C(=O)c1ccc(F)cc1C#CCCO
InChIInChI=1S/C16H20FNO3/c1-12(11-21-3)18(2)16(20)15-8-7-14(17)10-13(15)6-4-5-9-19/h7-8,10,12,19H,5,9,11H2,1-3H3
InChIKeyIXSZSPLWJLYXND-UHFFFAOYSA-N
XLogP1.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428502
3-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylpyridine-4-carboxamide
CID 66484600
N-cyclopropyl-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 60820831
N-[2-(dimethylamino)ethyl]-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63699667
2-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 63110280
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-propylbenzamide
CID 60816255
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-pentan-2-ylbenzamide
CID 60817366
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]benzamide
CID 63858718
N-butyl-4-fluoro-2-(4-hydroxybut-1-ynyl)benzamide
CID 54922080
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
CID 82729493
2-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide
CID 60817182
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-pentylbenzamide
CID 60817066

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzamide?
The IUPAC name of 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzamide (CID 61455637) is 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzamide.
What is the SMILES notation for 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzamide?
The canonical SMILES for 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzamide is COCC(C)N(C)C(=O)c1ccc(F)cc1C#CCCO.
What is the InChIKey of 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzamide?
The InChIKey is IXSZSPLWJLYXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-12(11-21-3)18(2)16(20)15-8-7-14(17)10-13(15)6-4-5-9-19/h7-8,10,12,19H,5,9,11H2,1-3H3.
What are the key properties of 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzamide?
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzamide has a molecular weight of 293.34 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzamide is sourced from PubChem (CID 61455637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).