N-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-3-yl]-5-(methylamino)pentanamide

C13H20F2N2O — CID 89214855

IUPACN-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-3-yl]-5-(methylamino)pentanamide
SMILESC=C/C(=C\C(F)=C/CF)NC(=O)CCCCNC
InChIInChI=1S/C13H20F2N2O/c1-3-12(10-11(15)7-8-14)17-13(18)6-4-5-9-16-2/h3,7,10,16H,1,4-6,8-9H2,2H3,(H,17,18)/b11-7+,12-10+
InChIKeyPHFQQNARTPNCDC-CRALUGIISA-N
MW258.31 g/mol
LogP2.39
Rot. Bonds9

About N-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-3-yl]-5-(methylamino)pentanamide

N-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-3-yl]-5-(methylamino)pentanamide (PubChem CID 89214855) has the molecular formula C13H20F2N2O and a molecular weight of 258.31 g/mol. Its IUPAC name is N-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-3-yl]-5-(methylamino)pentanamide.

Molecular Properties

Compound NameN-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-3-yl]-5-(methylamino)pentanamide
PubChem CID89214855
Molecular FormulaC13H20F2N2O
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC NameN-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-3-yl]-5-(methylamino)pentanamide
SMILESC=C/C(=C\C(F)=C/CF)NC(=O)CCCCNC
InChIInChI=1S/C13H20F2N2O/c1-3-12(10-11(15)7-8-14)17-13(18)6-4-5-9-16-2/h3,7,10,16H,1,4-6,8-9H2,2H3,(H,17,18)/b11-7+,12-10+
InChIKeyPHFQQNARTPNCDC-CRALUGIISA-N
XLogP2.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-3-yl]-5-(methylamino)pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-3-yl]-5-(methylamino)pentanamide?
The IUPAC name of N-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-3-yl]-5-(methylamino)pentanamide (CID 89214855) is N-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-3-yl]-5-(methylamino)pentanamide.
What is the SMILES notation for N-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-3-yl]-5-(methylamino)pentanamide?
The canonical SMILES for N-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-3-yl]-5-(methylamino)pentanamide is C=C/C(=C\C(F)=C/CF)NC(=O)CCCCNC.
What is the InChIKey of N-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-3-yl]-5-(methylamino)pentanamide?
The InChIKey is PHFQQNARTPNCDC-CRALUGIISA-N. The full InChI is InChI=1S/C13H20F2N2O/c1-3-12(10-11(15)7-8-14)17-13(18)6-4-5-9-16-2/h3,7,10,16H,1,4-6,8-9H2,2H3,(H,17,18)/b11-7+,12-10+.
What are the key properties of N-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-3-yl]-5-(methylamino)pentanamide?
N-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-3-yl]-5-(methylamino)pentanamide has a molecular weight of 258.31 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-3-yl]-5-(methylamino)pentanamide is sourced from PubChem (CID 89214855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).