1,1-difluoro-4-methylhept-3-ene-2,5-diamine

C8H16F2N2 — CID 54214840

IUPAC1,1-difluoro-4-methylhept-3-ene-2,5-diamine
SMILESCCC(N)C(C)=CC(N)C(F)F
InChIInChI=1S/C8H16F2N2/c1-3-6(11)5(2)4-7(12)8(9)10/h4,6-8H,3,11-12H2,1-2H3
InChIKeyPYLCMMVGXYJKLK-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.26
Rot. Bonds4

About 1,1-difluoro-4-methylhept-3-ene-2,5-diamine

1,1-difluoro-4-methylhept-3-ene-2,5-diamine (PubChem CID 54214840) has the molecular formula C8H16F2N2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 1,1-difluoro-4-methylhept-3-ene-2,5-diamine.

Molecular Properties

Compound Name1,1-difluoro-4-methylhept-3-ene-2,5-diamine
PubChem CID54214840
Molecular FormulaC8H16F2N2
Molecular Weight178.23 g/mol
Exact Mass178.13
IUPAC Name1,1-difluoro-4-methylhept-3-ene-2,5-diamine
SMILESCCC(N)C(C)=CC(N)C(F)F
InChIInChI=1S/C8H16F2N2/c1-3-6(11)5(2)4-7(12)8(9)10/h4,6-8H,3,11-12H2,1-2H3
InChIKeyPYLCMMVGXYJKLK-UHFFFAOYSA-N
XLogP1.26
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-4-methylhept-3-ene-2,5-diamine?
The IUPAC name of 1,1-difluoro-4-methylhept-3-ene-2,5-diamine (CID 54214840) is 1,1-difluoro-4-methylhept-3-ene-2,5-diamine.
What is the SMILES notation for 1,1-difluoro-4-methylhept-3-ene-2,5-diamine?
The canonical SMILES for 1,1-difluoro-4-methylhept-3-ene-2,5-diamine is CCC(N)C(C)=CC(N)C(F)F.
What is the InChIKey of 1,1-difluoro-4-methylhept-3-ene-2,5-diamine?
The InChIKey is PYLCMMVGXYJKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2/c1-3-6(11)5(2)4-7(12)8(9)10/h4,6-8H,3,11-12H2,1-2H3.
What are the key properties of 1,1-difluoro-4-methylhept-3-ene-2,5-diamine?
1,1-difluoro-4-methylhept-3-ene-2,5-diamine has a molecular weight of 178.23 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-4-methylhept-3-ene-2,5-diamine is sourced from PubChem (CID 54214840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).