(E)-1,1-difluoro-4-methyloct-3-ene-2,6-diamine

C9H18F2N2 — CID 88698396

IUPAC(E)-1,1-difluoro-4-methyloct-3-ene-2,6-diamine
SMILESCCC(N)C/C(C)=C/C(N)C(F)F
InChIInChI=1S/C9H18F2N2/c1-3-7(12)4-6(2)5-8(13)9(10)11/h5,7-9H,3-4,12-13H2,1-2H3/b6-5+
InChIKeyYCGIQEPMBWAGRD-AATRIKPKSA-N
MW192.25 g/mol
LogP1.65
Rot. Bonds5

About (E)-1,1-difluoro-4-methyloct-3-ene-2,6-diamine

(E)-1,1-difluoro-4-methyloct-3-ene-2,6-diamine (PubChem CID 88698396) has the molecular formula C9H18F2N2 and a molecular weight of 192.25 g/mol. Its IUPAC name is (E)-1,1-difluoro-4-methyloct-3-ene-2,6-diamine.

Molecular Properties

Compound Name(E)-1,1-difluoro-4-methyloct-3-ene-2,6-diamine
PubChem CID88698396
Molecular FormulaC9H18F2N2
Molecular Weight192.25 g/mol
Exact Mass192.14
IUPAC Name(E)-1,1-difluoro-4-methyloct-3-ene-2,6-diamine
SMILESCCC(N)C/C(C)=C/C(N)C(F)F
InChIInChI=1S/C9H18F2N2/c1-3-7(12)4-6(2)5-8(13)9(10)11/h5,7-9H,3-4,12-13H2,1-2H3/b6-5+
InChIKeyYCGIQEPMBWAGRD-AATRIKPKSA-N
XLogP1.65
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 51.65
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 (E)-1,1-difluoro-4-methyloct-3-ene-2,6-diamine?
The IUPAC name of (E)-1,1-difluoro-4-methyloct-3-ene-2,6-diamine (CID 88698396) is (E)-1,1-difluoro-4-methyloct-3-ene-2,6-diamine.
What is the SMILES notation for (E)-1,1-difluoro-4-methyloct-3-ene-2,6-diamine?
The canonical SMILES for (E)-1,1-difluoro-4-methyloct-3-ene-2,6-diamine is CCC(N)C/C(C)=C/C(N)C(F)F.
What is the InChIKey of (E)-1,1-difluoro-4-methyloct-3-ene-2,6-diamine?
The InChIKey is YCGIQEPMBWAGRD-AATRIKPKSA-N. The full InChI is InChI=1S/C9H18F2N2/c1-3-7(12)4-6(2)5-8(13)9(10)11/h5,7-9H,3-4,12-13H2,1-2H3/b6-5+.
What are the key properties of (E)-1,1-difluoro-4-methyloct-3-ene-2,6-diamine?
(E)-1,1-difluoro-4-methyloct-3-ene-2,6-diamine has a molecular weight of 192.25 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1-difluoro-4-methyloct-3-ene-2,6-diamine is sourced from PubChem (CID 88698396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).