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

C15H16FNO3 — CID 80712752

IUPAC3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(oxolan-3-yl)benzamide
SMILESO=C(NC1CCOC1)c1ccc(C#CCCO)c(F)c1
InChIInChI=1S/C15H16FNO3/c16-14-9-12(5-4-11(14)3-1-2-7-18)15(19)17-13-6-8-20-10-13/h4-5,9,13,18H,2,6-8,10H2,(H,17,19)
InChIKeyXNDKBDVQVAZSMQ-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.08
Rot. Bonds3

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

3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(oxolan-3-yl)benzamide (PubChem CID 80712752) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(oxolan-3-yl)benzamide.

Molecular Properties

Compound Name3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(oxolan-3-yl)benzamide
PubChem CID80712752
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(oxolan-3-yl)benzamide
SMILESO=C(NC1CCOC1)c1ccc(C#CCCO)c(F)c1
InChIInChI=1S/C15H16FNO3/c16-14-9-12(5-4-11(14)3-1-2-7-18)15(19)17-13-6-8-20-10-13/h4-5,9,13,18H,2,6-8,10H2,(H,17,19)
InChIKeyXNDKBDVQVAZSMQ-UHFFFAOYSA-N
XLogP1.08
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(oxolan-3-yl)benzamide?
The IUPAC name of 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(oxolan-3-yl)benzamide (CID 80712752) is 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(oxolan-3-yl)benzamide.
What is the SMILES notation for 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(oxolan-3-yl)benzamide?
The canonical SMILES for 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(oxolan-3-yl)benzamide is O=C(NC1CCOC1)c1ccc(C#CCCO)c(F)c1.
What is the InChIKey of 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(oxolan-3-yl)benzamide?
The InChIKey is XNDKBDVQVAZSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3/c16-14-9-12(5-4-11(14)3-1-2-7-18)15(19)17-13-6-8-20-10-13/h4-5,9,13,18H,2,6-8,10H2,(H,17,19).
What are the key properties of 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(oxolan-3-yl)benzamide?
3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(oxolan-3-yl)benzamide has a molecular weight of 277.30 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(oxolan-3-yl)benzamide is sourced from PubChem (CID 80712752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).