5-amino-N-[(2E,4Z)-1-fluorohepta-2,4-dien-6-yn-2-yl]furan-2-carboxamide

C12H11FN2O2 — CID 166994438

IUPAC5-amino-N-[(2E,4Z)-1-fluorohepta-2,4-dien-6-yn-2-yl]furan-2-carboxamide
SMILESC#C/C=C\C=C(/CF)NC(=O)c1ccc(N)o1
InChIInChI=1S/C12H11FN2O2/c1-2-3-4-5-9(8-13)15-12(16)10-6-7-11(14)17-10/h1,3-7H,8,14H2,(H,15,16)/b4-3-,9-5+
InChIKeyJAYPFKTZQWFCON-XBURUKCPSA-N
MW234.23 g/mol
LogP1.63
Rot. Bonds4

About 5-amino-N-[(2E,4Z)-1-fluorohepta-2,4-dien-6-yn-2-yl]furan-2-carboxamide

5-amino-N-[(2E,4Z)-1-fluorohepta-2,4-dien-6-yn-2-yl]furan-2-carboxamide (PubChem CID 166994438) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 5-amino-N-[(2E,4Z)-1-fluorohepta-2,4-dien-6-yn-2-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(2E,4Z)-1-fluorohepta-2,4-dien-6-yn-2-yl]furan-2-carboxamide
PubChem CID166994438
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name5-amino-N-[(2E,4Z)-1-fluorohepta-2,4-dien-6-yn-2-yl]furan-2-carboxamide
SMILESC#C/C=C\C=C(/CF)NC(=O)c1ccc(N)o1
InChIInChI=1S/C12H11FN2O2/c1-2-3-4-5-9(8-13)15-12(16)10-6-7-11(14)17-10/h1,3-7H,8,14H2,(H,15,16)/b4-3-,9-5+
InChIKeyJAYPFKTZQWFCON-XBURUKCPSA-N
XLogP1.63
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(2E,4Z)-1-fluorohepta-2,4-dien-6-yn-2-yl]furan-2-carboxamide?
The IUPAC name of 5-amino-N-[(2E,4Z)-1-fluorohepta-2,4-dien-6-yn-2-yl]furan-2-carboxamide (CID 166994438) is 5-amino-N-[(2E,4Z)-1-fluorohepta-2,4-dien-6-yn-2-yl]furan-2-carboxamide.
What is the SMILES notation for 5-amino-N-[(2E,4Z)-1-fluorohepta-2,4-dien-6-yn-2-yl]furan-2-carboxamide?
The canonical SMILES for 5-amino-N-[(2E,4Z)-1-fluorohepta-2,4-dien-6-yn-2-yl]furan-2-carboxamide is C#C/C=C\C=C(/CF)NC(=O)c1ccc(N)o1.
What is the InChIKey of 5-amino-N-[(2E,4Z)-1-fluorohepta-2,4-dien-6-yn-2-yl]furan-2-carboxamide?
The InChIKey is JAYPFKTZQWFCON-XBURUKCPSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-2-3-4-5-9(8-13)15-12(16)10-6-7-11(14)17-10/h1,3-7H,8,14H2,(H,15,16)/b4-3-,9-5+.
What are the key properties of 5-amino-N-[(2E,4Z)-1-fluorohepta-2,4-dien-6-yn-2-yl]furan-2-carboxamide?
5-amino-N-[(2E,4Z)-1-fluorohepta-2,4-dien-6-yn-2-yl]furan-2-carboxamide has a molecular weight of 234.23 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(2E,4Z)-1-fluorohepta-2,4-dien-6-yn-2-yl]furan-2-carboxamide is sourced from PubChem (CID 166994438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).