1-N'-[(2Z,4Z)-4,5-difluoro-6-methylhepta-2,4,6-trienyl]-1-N-methylethane-1,1-diamine

C11H18F2N2 — CID 166888907

IUPAC1-N'-[(2Z,4Z)-4,5-difluoro-6-methylhepta-2,4,6-trienyl]-1-N-methylethane-1,1-diamine
SMILESC=C(C)/C(F)=C(F)\C=C/CNC(C)NC
InChIInChI=1S/C11H18F2N2/c1-8(2)11(13)10(12)6-5-7-15-9(3)14-4/h5-6,9,14-15H,1,7H2,2-4H3/b6-5-,11-10-
InChIKeyWLBZRVVDGHIWHL-VIFBMRGNSA-N
MW216.27 g/mol
LogP2.42
Rot. Bonds6

About 1-N'-[(2Z,4Z)-4,5-difluoro-6-methylhepta-2,4,6-trienyl]-1-N-methylethane-1,1-diamine

1-N'-[(2Z,4Z)-4,5-difluoro-6-methylhepta-2,4,6-trienyl]-1-N-methylethane-1,1-diamine (PubChem CID 166888907) has the molecular formula C11H18F2N2 and a molecular weight of 216.27 g/mol. Its IUPAC name is 1-N'-[(2Z,4Z)-4,5-difluoro-6-methylhepta-2,4,6-trienyl]-1-N-methylethane-1,1-diamine.

Molecular Properties

Compound Name1-N'-[(2Z,4Z)-4,5-difluoro-6-methylhepta-2,4,6-trienyl]-1-N-methylethane-1,1-diamine
PubChem CID166888907
Molecular FormulaC11H18F2N2
Molecular Weight216.27 g/mol
Exact Mass216.14
IUPAC Name1-N'-[(2Z,4Z)-4,5-difluoro-6-methylhepta-2,4,6-trienyl]-1-N-methylethane-1,1-diamine
SMILESC=C(C)/C(F)=C(F)\C=C/CNC(C)NC
InChIInChI=1S/C11H18F2N2/c1-8(2)11(13)10(12)6-5-7-15-9(3)14-4/h5-6,9,14-15H,1,7H2,2-4H3/b6-5-,11-10-
InChIKeyWLBZRVVDGHIWHL-VIFBMRGNSA-N
XLogP2.42
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[(2Z,4Z)-4,5-difluoro-6-methylhepta-2,4,6-trienyl]-1-N-methylethane-1,1-diamine?
The IUPAC name of 1-N'-[(2Z,4Z)-4,5-difluoro-6-methylhepta-2,4,6-trienyl]-1-N-methylethane-1,1-diamine (CID 166888907) is 1-N'-[(2Z,4Z)-4,5-difluoro-6-methylhepta-2,4,6-trienyl]-1-N-methylethane-1,1-diamine.
What is the SMILES notation for 1-N'-[(2Z,4Z)-4,5-difluoro-6-methylhepta-2,4,6-trienyl]-1-N-methylethane-1,1-diamine?
The canonical SMILES for 1-N'-[(2Z,4Z)-4,5-difluoro-6-methylhepta-2,4,6-trienyl]-1-N-methylethane-1,1-diamine is C=C(C)/C(F)=C(F)\C=C/CNC(C)NC.
What is the InChIKey of 1-N'-[(2Z,4Z)-4,5-difluoro-6-methylhepta-2,4,6-trienyl]-1-N-methylethane-1,1-diamine?
The InChIKey is WLBZRVVDGHIWHL-VIFBMRGNSA-N. The full InChI is InChI=1S/C11H18F2N2/c1-8(2)11(13)10(12)6-5-7-15-9(3)14-4/h5-6,9,14-15H,1,7H2,2-4H3/b6-5-,11-10-.
What are the key properties of 1-N'-[(2Z,4Z)-4,5-difluoro-6-methylhepta-2,4,6-trienyl]-1-N-methylethane-1,1-diamine?
1-N'-[(2Z,4Z)-4,5-difluoro-6-methylhepta-2,4,6-trienyl]-1-N-methylethane-1,1-diamine has a molecular weight of 216.27 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(2Z,4Z)-4,5-difluoro-6-methylhepta-2,4,6-trienyl]-1-N-methylethane-1,1-diamine is sourced from PubChem (CID 166888907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).