(1E,3Z,6E)-1,6-difluoro-4-methylhepta-1,3,6-triene-1,7-diamine

C8H12F2N2 — CID 87422780

IUPAC(1E,3Z,6E)-1,6-difluoro-4-methylhepta-1,3,6-triene-1,7-diamine
SMILESC/C(=C/C=C(\N)F)C/C(F)=C\N
InChIInChI=1S/C8H12F2N2/c1-6(2-3-8(10)12)4-7(9)5-11/h2-3,5H,4,11-12H2,1H3/b6-2-,7-5+,8-3-
InChIKeyOEXRIACDZRVPCN-LDVPIRJWSA-N
MW174.19 g/mol
LogP1.86
Rot. Bonds3

About (1E,3Z,6E)-1,6-difluoro-4-methylhepta-1,3,6-triene-1,7-diamine

(1E,3Z,6E)-1,6-difluoro-4-methylhepta-1,3,6-triene-1,7-diamine (PubChem CID 87422780) has the molecular formula C8H12F2N2 and a molecular weight of 174.19 g/mol. Its IUPAC name is (1E,3Z,6E)-1,6-difluoro-4-methylhepta-1,3,6-triene-1,7-diamine.

Molecular Properties

Compound Name(1E,3Z,6E)-1,6-difluoro-4-methylhepta-1,3,6-triene-1,7-diamine
PubChem CID87422780
Molecular FormulaC8H12F2N2
Molecular Weight174.19 g/mol
Exact Mass174.10
IUPAC Name(1E,3Z,6E)-1,6-difluoro-4-methylhepta-1,3,6-triene-1,7-diamine
SMILESC/C(=C/C=C(\N)F)C/C(F)=C\N
InChIInChI=1S/C8H12F2N2/c1-6(2-3-8(10)12)4-7(9)5-11/h2-3,5H,4,11-12H2,1H3/b6-2-,7-5+,8-3-
InChIKeyOEXRIACDZRVPCN-LDVPIRJWSA-N
XLogP1.86
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z,6E)-1,6-difluoro-4-methylhepta-1,3,6-triene-1,7-diamine?
The IUPAC name of (1E,3Z,6E)-1,6-difluoro-4-methylhepta-1,3,6-triene-1,7-diamine (CID 87422780) is (1E,3Z,6E)-1,6-difluoro-4-methylhepta-1,3,6-triene-1,7-diamine.
What is the SMILES notation for (1E,3Z,6E)-1,6-difluoro-4-methylhepta-1,3,6-triene-1,7-diamine?
The canonical SMILES for (1E,3Z,6E)-1,6-difluoro-4-methylhepta-1,3,6-triene-1,7-diamine is C/C(=C/C=C(\N)F)C/C(F)=C\N.
What is the InChIKey of (1E,3Z,6E)-1,6-difluoro-4-methylhepta-1,3,6-triene-1,7-diamine?
The InChIKey is OEXRIACDZRVPCN-LDVPIRJWSA-N. The full InChI is InChI=1S/C8H12F2N2/c1-6(2-3-8(10)12)4-7(9)5-11/h2-3,5H,4,11-12H2,1H3/b6-2-,7-5+,8-3-.
What are the key properties of (1E,3Z,6E)-1,6-difluoro-4-methylhepta-1,3,6-triene-1,7-diamine?
(1E,3Z,6E)-1,6-difluoro-4-methylhepta-1,3,6-triene-1,7-diamine has a molecular weight of 174.19 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,6E)-1,6-difluoro-4-methylhepta-1,3,6-triene-1,7-diamine is sourced from PubChem (CID 87422780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).