4-fluoro-2-(4-hydroxybut-1-ynyl)-N-propylbenzamide

C14H16FNO2 — CID 60816255

IUPAC4-fluoro-2-(4-hydroxybut-1-ynyl)-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(F)cc1C#CCCO
InChIInChI=1S/C14H16FNO2/c1-2-8-16-14(18)13-7-6-12(15)10-11(13)5-3-4-9-17/h6-7,10,17H,2,4,8-9H2,1H3,(H,16,18)
InChIKeyXPLLOSJUPARKHG-UHFFFAOYSA-N
MW249.28 g/mol
LogP1.70
Rot. Bonds4

About 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-propylbenzamide

4-fluoro-2-(4-hydroxybut-1-ynyl)-N-propylbenzamide (PubChem CID 60816255) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-propylbenzamide.

Molecular Properties

Compound Name4-fluoro-2-(4-hydroxybut-1-ynyl)-N-propylbenzamide
PubChem CID60816255
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name4-fluoro-2-(4-hydroxybut-1-ynyl)-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(F)cc1C#CCCO
InChIInChI=1S/C14H16FNO2/c1-2-8-16-14(18)13-7-6-12(15)10-11(13)5-3-4-9-17/h6-7,10,17H,2,4,8-9H2,1H3,(H,16,18)
InChIKeyXPLLOSJUPARKHG-UHFFFAOYSA-N
XLogP1.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-fluoro-2-(4-hydroxybut-1-ynyl)benzamide
CID 54922080
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-pentylbenzamide
CID 60817066
N-(2,2-dimethylbutyl)-4-fluoro-2-(4-hydroxybut-1-ynyl)benzamide
CID 103463889
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-pentan-2-ylbenzamide
CID 60817366
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(thiophen-2-ylmethyl)benzamide
CID 60821336
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(3-methyl-1,2-oxazol-5-yl)benzamide
CID 60817208
N-(3-ethoxypropyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)benzamide
CID 60816584
N-(3-ethoxypropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60816580
N-(3-amino-3-oxopropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60821465
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzamide
CID 63960542
N-[2-(dimethylamino)ethyl]-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63699667
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60816119

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-propylbenzamide?
The IUPAC name of 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-propylbenzamide (CID 60816255) is 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-propylbenzamide.
What is the SMILES notation for 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-propylbenzamide?
The canonical SMILES for 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-propylbenzamide is CCCNC(=O)c1ccc(F)cc1C#CCCO.
What is the InChIKey of 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-propylbenzamide?
The InChIKey is XPLLOSJUPARKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-2-8-16-14(18)13-7-6-12(15)10-11(13)5-3-4-9-17/h6-7,10,17H,2,4,8-9H2,1H3,(H,16,18).
What are the key properties of 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-propylbenzamide?
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-propylbenzamide has a molecular weight of 249.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-propylbenzamide is sourced from PubChem (CID 60816255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).