2,4-bis(but-2-ynyl)-3-fluorobenzamide

C15H14FNO — CID 134324181

IUPAC2,4-bis(but-2-ynyl)-3-fluorobenzamide
SMILESCC#CCc1ccc(C(N)=O)c(CC#CC)c1F
InChIInChI=1S/C15H14FNO/c1-3-5-7-11-9-10-13(15(17)18)12(14(11)16)8-6-4-2/h9-10H,7-8H2,1-2H3,(H2,17,18)
InChIKeyIPOMDHFMEIUKLT-UHFFFAOYSA-N
MW243.28 g/mol
LogP2.06
Rot. Bonds3

About 2,4-bis(but-2-ynyl)-3-fluorobenzamide

2,4-bis(but-2-ynyl)-3-fluorobenzamide (PubChem CID 134324181) has the molecular formula C15H14FNO and a molecular weight of 243.28 g/mol. Its IUPAC name is 2,4-bis(but-2-ynyl)-3-fluorobenzamide.

Molecular Properties

Compound Name2,4-bis(but-2-ynyl)-3-fluorobenzamide
PubChem CID134324181
Molecular FormulaC15H14FNO
Molecular Weight243.28 g/mol
Exact Mass243.11
IUPAC Name2,4-bis(but-2-ynyl)-3-fluorobenzamide
SMILESCC#CCc1ccc(C(N)=O)c(CC#CC)c1F
InChIInChI=1S/C15H14FNO/c1-3-5-7-11-9-10-13(15(17)18)12(14(11)16)8-6-4-2/h9-10H,7-8H2,1-2H3,(H2,17,18)
InChIKeyIPOMDHFMEIUKLT-UHFFFAOYSA-N
XLogP2.06
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2,4-bis(but-2-ynyl)-3-fluorobenzamide?
The IUPAC name of 2,4-bis(but-2-ynyl)-3-fluorobenzamide (CID 134324181) is 2,4-bis(but-2-ynyl)-3-fluorobenzamide.
What is the SMILES notation for 2,4-bis(but-2-ynyl)-3-fluorobenzamide?
The canonical SMILES for 2,4-bis(but-2-ynyl)-3-fluorobenzamide is CC#CCc1ccc(C(N)=O)c(CC#CC)c1F.
What is the InChIKey of 2,4-bis(but-2-ynyl)-3-fluorobenzamide?
The InChIKey is IPOMDHFMEIUKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO/c1-3-5-7-11-9-10-13(15(17)18)12(14(11)16)8-6-4-2/h9-10H,7-8H2,1-2H3,(H2,17,18).
What are the key properties of 2,4-bis(but-2-ynyl)-3-fluorobenzamide?
2,4-bis(but-2-ynyl)-3-fluorobenzamide has a molecular weight of 243.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(but-2-ynyl)-3-fluorobenzamide is sourced from PubChem (CID 134324181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).