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

C16H20FNO2 — CID 60817066

IUPAC4-fluoro-2-(4-hydroxybut-1-ynyl)-N-pentylbenzamide
SMILESCCCCCNC(=O)c1ccc(F)cc1C#CCCO
InChIInChI=1S/C16H20FNO2/c1-2-3-5-10-18-16(20)15-9-8-14(17)12-13(15)7-4-6-11-19/h8-9,12,19H,2-3,5-6,10-11H2,1H3,(H,18,20)
InChIKeyZTTBBFLUWQMVJH-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.48
Rot. Bonds6

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

4-fluoro-2-(4-hydroxybut-1-ynyl)-N-pentylbenzamide (PubChem CID 60817066) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-pentylbenzamide.

Molecular Properties

Compound Name4-fluoro-2-(4-hydroxybut-1-ynyl)-N-pentylbenzamide
PubChem CID60817066
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name4-fluoro-2-(4-hydroxybut-1-ynyl)-N-pentylbenzamide
SMILESCCCCCNC(=O)c1ccc(F)cc1C#CCCO
InChIInChI=1S/C16H20FNO2/c1-2-3-5-10-18-16(20)15-9-8-14(17)12-13(15)7-4-6-11-19/h8-9,12,19H,2-3,5-6,10-11H2,1H3,(H,18,20)
InChIKeyZTTBBFLUWQMVJH-UHFFFAOYSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-propylbenzamide
CID 60816255
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
N-(3-ethoxypropyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)benzamide
CID 60816584
N-butyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60817076
N-(3-ethoxypropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60816580
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzamide
CID 63960542
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
2,5-difluoro-N-undecylbenzamide
CID 91717430
N-(3-amino-3-oxopropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60821465

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-pentylbenzamide?
The IUPAC name of 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-pentylbenzamide (CID 60817066) is 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-pentylbenzamide.
What is the SMILES notation for 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-pentylbenzamide?
The canonical SMILES for 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-pentylbenzamide is CCCCCNC(=O)c1ccc(F)cc1C#CCCO.
What is the InChIKey of 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-pentylbenzamide?
The InChIKey is ZTTBBFLUWQMVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-2-3-5-10-18-16(20)15-9-8-14(17)12-13(15)7-4-6-11-19/h8-9,12,19H,2-3,5-6,10-11H2,1H3,(H,18,20).
What are the key properties of 4-fluoro-2-(4-hydroxybut-1-ynyl)-N-pentylbenzamide?
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-pentylbenzamide has a molecular weight of 277.34 g/mol, XLogP of 2.48, 6 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-pentylbenzamide is sourced from PubChem (CID 60817066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).