N-[(3E,5E)-6-bromo-2-fluorohepta-1,3,5-trien-4-yl]-N',N'-dimethylethane-1,2-diamine

C11H18BrFN2 — CID 163635649

IUPACN-[(3E,5E)-6-bromo-2-fluorohepta-1,3,5-trien-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESC=C(F)/C=C(\C=C(/C)Br)NCCN(C)C
InChIInChI=1S/C11H18BrFN2/c1-9(12)7-11(8-10(2)13)14-5-6-15(3)4/h7-8,14H,2,5-6H2,1,3-4H3/b9-7+,11-8+
InChIKeyHZWJTYUIPNWNFJ-BIZFVBGRSA-N
MW277.18 g/mol
LogP2.80
Rot. Bonds6

About N-[(3E,5E)-6-bromo-2-fluorohepta-1,3,5-trien-4-yl]-N',N'-dimethylethane-1,2-diamine

N-[(3E,5E)-6-bromo-2-fluorohepta-1,3,5-trien-4-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 163635649) has the molecular formula C11H18BrFN2 and a molecular weight of 277.18 g/mol. Its IUPAC name is N-[(3E,5E)-6-bromo-2-fluorohepta-1,3,5-trien-4-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3E,5E)-6-bromo-2-fluorohepta-1,3,5-trien-4-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID163635649
Molecular FormulaC11H18BrFN2
Molecular Weight277.18 g/mol
Exact Mass276.06
IUPAC NameN-[(3E,5E)-6-bromo-2-fluorohepta-1,3,5-trien-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESC=C(F)/C=C(\C=C(/C)Br)NCCN(C)C
InChIInChI=1S/C11H18BrFN2/c1-9(12)7-11(8-10(2)13)14-5-6-15(3)4/h7-8,14H,2,5-6H2,1,3-4H3/b9-7+,11-8+
InChIKeyHZWJTYUIPNWNFJ-BIZFVBGRSA-N
XLogP2.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3E,5E)-6-bromo-2-fluorohepta-1,3,5-trien-4-yl]-N',N'-dimethylethane-1,2-diamine 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)-6-bromo-2-fluorohepta-1,3,5-trien-4-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[(3E,5E)-6-bromo-2-fluorohepta-1,3,5-trien-4-yl]-N',N'-dimethylethane-1,2-diamine (CID 163635649) is N-[(3E,5E)-6-bromo-2-fluorohepta-1,3,5-trien-4-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[(3E,5E)-6-bromo-2-fluorohepta-1,3,5-trien-4-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[(3E,5E)-6-bromo-2-fluorohepta-1,3,5-trien-4-yl]-N',N'-dimethylethane-1,2-diamine is C=C(F)/C=C(\C=C(/C)Br)NCCN(C)C.
What is the InChIKey of N-[(3E,5E)-6-bromo-2-fluorohepta-1,3,5-trien-4-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is HZWJTYUIPNWNFJ-BIZFVBGRSA-N. The full InChI is InChI=1S/C11H18BrFN2/c1-9(12)7-11(8-10(2)13)14-5-6-15(3)4/h7-8,14H,2,5-6H2,1,3-4H3/b9-7+,11-8+.
What are the key properties of N-[(3E,5E)-6-bromo-2-fluorohepta-1,3,5-trien-4-yl]-N',N'-dimethylethane-1,2-diamine?
N-[(3E,5E)-6-bromo-2-fluorohepta-1,3,5-trien-4-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 277.18 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-6-bromo-2-fluorohepta-1,3,5-trien-4-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 163635649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).