4-[4-fluoro-2-(hydroxymethyl)phenyl]but-3-ynamide

C11H10FNO2 — CID 170472913

IUPAC4-[4-fluoro-2-(hydroxymethyl)phenyl]but-3-ynamide
SMILESNC(=O)CC#Cc1ccc(F)cc1CO
InChIInChI=1S/C11H10FNO2/c12-10-5-4-8(9(6-10)7-14)2-1-3-11(13)15/h4-6,14H,3,7H2,(H2,13,15)
InChIKeyQDCPXKVHHSSEJH-UHFFFAOYSA-N
MW207.20 g/mol
LogP0.54
Rot. Bonds2

About 4-[4-fluoro-2-(hydroxymethyl)phenyl]but-3-ynamide

4-[4-fluoro-2-(hydroxymethyl)phenyl]but-3-ynamide (PubChem CID 170472913) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is 4-[4-fluoro-2-(hydroxymethyl)phenyl]but-3-ynamide.

Molecular Properties

Compound Name4-[4-fluoro-2-(hydroxymethyl)phenyl]but-3-ynamide
PubChem CID170472913
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Name4-[4-fluoro-2-(hydroxymethyl)phenyl]but-3-ynamide
SMILESNC(=O)CC#Cc1ccc(F)cc1CO
InChIInChI=1S/C11H10FNO2/c12-10-5-4-8(9(6-10)7-14)2-1-3-11(13)15/h4-6,14H,3,7H2,(H2,13,15)
InChIKeyQDCPXKVHHSSEJH-UHFFFAOYSA-N
XLogP0.54
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-[4-fluoro-2-(hydroxymethyl)phenyl]but-3-ynamide?
The IUPAC name of 4-[4-fluoro-2-(hydroxymethyl)phenyl]but-3-ynamide (CID 170472913) is 4-[4-fluoro-2-(hydroxymethyl)phenyl]but-3-ynamide.
What is the SMILES notation for 4-[4-fluoro-2-(hydroxymethyl)phenyl]but-3-ynamide?
The canonical SMILES for 4-[4-fluoro-2-(hydroxymethyl)phenyl]but-3-ynamide is NC(=O)CC#Cc1ccc(F)cc1CO.
What is the InChIKey of 4-[4-fluoro-2-(hydroxymethyl)phenyl]but-3-ynamide?
The InChIKey is QDCPXKVHHSSEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c12-10-5-4-8(9(6-10)7-14)2-1-3-11(13)15/h4-6,14H,3,7H2,(H2,13,15).
What are the key properties of 4-[4-fluoro-2-(hydroxymethyl)phenyl]but-3-ynamide?
4-[4-fluoro-2-(hydroxymethyl)phenyl]but-3-ynamide has a molecular weight of 207.20 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(hydroxymethyl)phenyl]but-3-ynamide is sourced from PubChem (CID 170472913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).