4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide

C16H18FNO3 — CID 82729493

IUPAC4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
SMILESCN(C(=O)c1ccc(F)cc1C#CCCO)C1CCOC1
InChIInChI=1S/C16H18FNO3/c1-18(14-7-9-21-11-14)16(20)15-6-5-13(17)10-12(15)4-2-3-8-19/h5-6,10,14,19H,3,7-9,11H2,1H3
InChIKeyLMUFNVVBFKFUPV-UHFFFAOYSA-N
MW291.32 g/mol
LogP1.42
Rot. Bonds3

About 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide

4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide (PubChem CID 82729493) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide.

Molecular Properties

Compound Name4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
PubChem CID82729493
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
SMILESCN(C(=O)c1ccc(F)cc1C#CCCO)C1CCOC1
InChIInChI=1S/C16H18FNO3/c1-18(14-7-9-21-11-14)16(20)15-6-5-13(17)10-12(15)4-2-3-8-19/h5-6,10,14,19H,3,7-9,11H2,1H3
InChIKeyLMUFNVVBFKFUPV-UHFFFAOYSA-N
XLogP1.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.42
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

N-cyclopropyl-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 60820831
3-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
CID 82729494
2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
CID 82749573
2-bromo-4-fluoro-N-methyl-N-(oxolan-3-yl)benzamide
CID 78947672
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]benzamide
CID 63858718
N-[2-(dimethylamino)ethyl]-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63699667
3-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(oxolan-3-yl)benzamide
CID 82748039
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428502
2-fluoro-4-hydroxy-N-methyl-N-(oxolan-3-yl)benzamide
CID 104929947
2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(oxolan-3-yl)benzamide
CID 82748685
4-[2-[[methyl(oxolan-3-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 82747869
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 61455637

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide?
The IUPAC name of 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide (CID 82729493) is 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide.
What is the SMILES notation for 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide?
The canonical SMILES for 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide is CN(C(=O)c1ccc(F)cc1C#CCCO)C1CCOC1.
What is the InChIKey of 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide?
The InChIKey is LMUFNVVBFKFUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-18(14-7-9-21-11-14)16(20)15-6-5-13(17)10-12(15)4-2-3-8-19/h5-6,10,14,19H,3,7-9,11H2,1H3.
What are the key properties of 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide?
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide has a molecular weight of 291.32 g/mol, XLogP of 1.42, 3 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-methyl-N-(oxolan-3-yl)benzamide is sourced from PubChem (CID 82729493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).