2-fluoro-5-(4-hydroxybut-1-ynyl)-N-pentan-3-ylbenzamide

C16H20FNO2 — CID 60815505

IUPAC2-fluoro-5-(4-hydroxybut-1-ynyl)-N-pentan-3-ylbenzamide
SMILESCCC(CC)NC(=O)c1cc(C#CCCO)ccc1F
InChIInChI=1S/C16H20FNO2/c1-3-13(4-2)18-16(20)14-11-12(7-5-6-10-19)8-9-15(14)17/h8-9,11,13,19H,3-4,6,10H2,1-2H3,(H,18,20)
InChIKeyLWASVDBXQAILRQ-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.48
Rot. Bonds5

About 2-fluoro-5-(4-hydroxybut-1-ynyl)-N-pentan-3-ylbenzamide

2-fluoro-5-(4-hydroxybut-1-ynyl)-N-pentan-3-ylbenzamide (PubChem CID 60815505) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-fluoro-5-(4-hydroxybut-1-ynyl)-N-pentan-3-ylbenzamide.

Molecular Properties

Compound Name2-fluoro-5-(4-hydroxybut-1-ynyl)-N-pentan-3-ylbenzamide
PubChem CID60815505
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name2-fluoro-5-(4-hydroxybut-1-ynyl)-N-pentan-3-ylbenzamide
SMILESCCC(CC)NC(=O)c1cc(C#CCCO)ccc1F
InChIInChI=1S/C16H20FNO2/c1-3-13(4-2)18-16(20)14-11-12(7-5-6-10-19)8-9-15(14)17/h8-9,11,13,19H,3-4,6,10H2,1-2H3,(H,18,20)
InChIKeyLWASVDBXQAILRQ-UHFFFAOYSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide
CID 60816110
(3,4-dimethylpyrrolidin-1-yl)-[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methanone
CID 79179163
2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzamide
CID 60820882
N-[1-(dimethylamino)propan-2-yl]-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide
CID 82949591
N-hexan-3-yl-3-(4-hydroxybut-1-ynyl)benzamide
CID 62093118
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylbenzamide
CID 103919965
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylbutanamide
CID 60804230
5-bromo-2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 103919695
N-butyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60817076
2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-ylmethyl)benzamide
CID 107297902
5-chloro-N-(1-chlorobutan-2-yl)-2-fluorobenzamide
CID 114294205
2-fluoro-N-(1-hydroxypentan-3-yl)-5-(trifluoromethyl)benzamide
CID 115767171

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(4-hydroxybut-1-ynyl)-N-pentan-3-ylbenzamide?
The IUPAC name of 2-fluoro-5-(4-hydroxybut-1-ynyl)-N-pentan-3-ylbenzamide (CID 60815505) is 2-fluoro-5-(4-hydroxybut-1-ynyl)-N-pentan-3-ylbenzamide.
What is the SMILES notation for 2-fluoro-5-(4-hydroxybut-1-ynyl)-N-pentan-3-ylbenzamide?
The canonical SMILES for 2-fluoro-5-(4-hydroxybut-1-ynyl)-N-pentan-3-ylbenzamide is CCC(CC)NC(=O)c1cc(C#CCCO)ccc1F.
What is the InChIKey of 2-fluoro-5-(4-hydroxybut-1-ynyl)-N-pentan-3-ylbenzamide?
The InChIKey is LWASVDBXQAILRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-3-13(4-2)18-16(20)14-11-12(7-5-6-10-19)8-9-15(14)17/h8-9,11,13,19H,3-4,6,10H2,1-2H3,(H,18,20).
What are the key properties of 2-fluoro-5-(4-hydroxybut-1-ynyl)-N-pentan-3-ylbenzamide?
2-fluoro-5-(4-hydroxybut-1-ynyl)-N-pentan-3-ylbenzamide has a molecular weight of 277.34 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(4-hydroxybut-1-ynyl)-N-pentan-3-ylbenzamide is sourced from PubChem (CID 60815505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).