2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide

C14H16FNO2 — CID 60816110

IUPAC2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(C#CCCO)cc1F
InChIInChI=1S/C14H16FNO2/c1-10(2)16-14(18)12-7-6-11(9-13(12)15)5-3-4-8-17/h6-7,9-10,17H,4,8H2,1-2H3,(H,16,18)
InChIKeyTYEULXXUKKXNJK-UHFFFAOYSA-N
MW249.28 g/mol
LogP1.70
Rot. Bonds3

About 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide

2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide (PubChem CID 60816110) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide
PubChem CID60816110
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(C#CCCO)cc1F
InChIInChI=1S/C14H16FNO2/c1-10(2)16-14(18)12-7-6-11(9-13(12)15)5-3-4-8-17/h6-7,9-10,17H,4,8H2,1-2H3,(H,16,18)
InChIKeyTYEULXXUKKXNJK-UHFFFAOYSA-N
XLogP1.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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

2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide
CID 104764886
N-butyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60817076
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 60821325
2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60816903
2-fluoro-5-(4-hydroxybut-1-ynyl)-N-pentan-3-ylbenzamide
CID 60815505
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(3-methyl-1,2-oxazol-5-yl)benzamide
CID 60817061
N-(3-amino-3-oxopropyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60821595
N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 61466262
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide
CID 80584238
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
CID 114389036
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylbutanamide
CID 60804230
4-(3-aminoprop-1-ynyl)-2-fluoro-N-heptan-2-ylbenzamide
CID 61466718

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide?
The IUPAC name of 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide (CID 60816110) is 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(C#CCCO)cc1F.
What is the InChIKey of 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide?
The InChIKey is TYEULXXUKKXNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-10(2)16-14(18)12-7-6-11(9-13(12)15)5-3-4-8-17/h6-7,9-10,17H,4,8H2,1-2H3,(H,16,18).
What are the key properties of 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide?
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide has a molecular weight of 249.28 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 60816110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).