N-[(2E)-6-fluoroocta-2,4,7-trien-2-yl]-2-methylpropanamide

C12H18FNO — CID 142986720

IUPACN-[(2E)-6-fluoroocta-2,4,7-trien-2-yl]-2-methylpropanamide
SMILESC=CC(F)C=C/C=C(\C)NC(=O)C(C)C
InChIInChI=1S/C12H18FNO/c1-5-11(13)8-6-7-10(4)14-12(15)9(2)3/h5-9,11H,1H2,2-4H3,(H,14,15)/b8-6?,10-7+
InChIKeyYZNFYCYQPOSVAV-UROOIGCASA-N
MW211.28 g/mol
LogP2.74
Rot. Bonds5

About N-[(2E)-6-fluoroocta-2,4,7-trien-2-yl]-2-methylpropanamide

N-[(2E)-6-fluoroocta-2,4,7-trien-2-yl]-2-methylpropanamide (PubChem CID 142986720) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is N-[(2E)-6-fluoroocta-2,4,7-trien-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2E)-6-fluoroocta-2,4,7-trien-2-yl]-2-methylpropanamide
PubChem CID142986720
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC NameN-[(2E)-6-fluoroocta-2,4,7-trien-2-yl]-2-methylpropanamide
SMILESC=CC(F)C=C/C=C(\C)NC(=O)C(C)C
InChIInChI=1S/C12H18FNO/c1-5-11(13)8-6-7-10(4)14-12(15)9(2)3/h5-9,11H,1H2,2-4H3,(H,14,15)/b8-6?,10-7+
InChIKeyYZNFYCYQPOSVAV-UROOIGCASA-N
XLogP2.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-6-fluoroocta-2,4,7-trien-2-yl]-2-methylpropanamide?
The IUPAC name of N-[(2E)-6-fluoroocta-2,4,7-trien-2-yl]-2-methylpropanamide (CID 142986720) is N-[(2E)-6-fluoroocta-2,4,7-trien-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(2E)-6-fluoroocta-2,4,7-trien-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2E)-6-fluoroocta-2,4,7-trien-2-yl]-2-methylpropanamide is C=CC(F)C=C/C=C(\C)NC(=O)C(C)C.
What is the InChIKey of N-[(2E)-6-fluoroocta-2,4,7-trien-2-yl]-2-methylpropanamide?
The InChIKey is YZNFYCYQPOSVAV-UROOIGCASA-N. The full InChI is InChI=1S/C12H18FNO/c1-5-11(13)8-6-7-10(4)14-12(15)9(2)3/h5-9,11H,1H2,2-4H3,(H,14,15)/b8-6?,10-7+.
What are the key properties of N-[(2E)-6-fluoroocta-2,4,7-trien-2-yl]-2-methylpropanamide?
N-[(2E)-6-fluoroocta-2,4,7-trien-2-yl]-2-methylpropanamide has a molecular weight of 211.28 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-6-fluoroocta-2,4,7-trien-2-yl]-2-methylpropanamide is sourced from PubChem (CID 142986720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).