(E)-4,4-difluoro-3-methyliminobut-1-ene-1,2-diamine;ethane

C7H15F2N3 — CID 156818560

IUPAC(E)-4,4-difluoro-3-methyliminobut-1-ene-1,2-diamine;ethane
SMILESC/N=C(C(/N)=C\N)\C(F)F.CC
InChIInChI=1S/C5H9F2N3.C2H6/c1-10-4(5(6)7)3(9)2-8;1-2/h2,5H,8-9H2,1H3;1-2H3/b3-2+,10-4-;
InChIKeyQHSWMXOYLRCQLR-QNKTXXPWSA-N
MW179.21 g/mol
LogP1.11
Rot. Bonds2

About (E)-4,4-difluoro-3-methyliminobut-1-ene-1,2-diamine;ethane

(E)-4,4-difluoro-3-methyliminobut-1-ene-1,2-diamine;ethane (PubChem CID 156818560) has the molecular formula C7H15F2N3 and a molecular weight of 179.21 g/mol. Its IUPAC name is (E)-4,4-difluoro-3-methyliminobut-1-ene-1,2-diamine;ethane.

Molecular Properties

Compound Name(E)-4,4-difluoro-3-methyliminobut-1-ene-1,2-diamine;ethane
PubChem CID156818560
Molecular FormulaC7H15F2N3
Molecular Weight179.21 g/mol
Exact Mass179.12
IUPAC Name(E)-4,4-difluoro-3-methyliminobut-1-ene-1,2-diamine;ethane
SMILESC/N=C(C(/N)=C\N)\C(F)F.CC
InChIInChI=1S/C5H9F2N3.C2H6/c1-10-4(5(6)7)3(9)2-8;1-2/h2,5H,8-9H2,1H3;1-2H3/b3-2+,10-4-;
InChIKeyQHSWMXOYLRCQLR-QNKTXXPWSA-N
XLogP1.11
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.21
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4-difluoro-3-methyliminobut-1-ene-1,2-diamine;ethane?
The IUPAC name of (E)-4,4-difluoro-3-methyliminobut-1-ene-1,2-diamine;ethane (CID 156818560) is (E)-4,4-difluoro-3-methyliminobut-1-ene-1,2-diamine;ethane.
What is the SMILES notation for (E)-4,4-difluoro-3-methyliminobut-1-ene-1,2-diamine;ethane?
The canonical SMILES for (E)-4,4-difluoro-3-methyliminobut-1-ene-1,2-diamine;ethane is C/N=C(C(/N)=C\N)\C(F)F.CC.
What is the InChIKey of (E)-4,4-difluoro-3-methyliminobut-1-ene-1,2-diamine;ethane?
The InChIKey is QHSWMXOYLRCQLR-QNKTXXPWSA-N. The full InChI is InChI=1S/C5H9F2N3.C2H6/c1-10-4(5(6)7)3(9)2-8;1-2/h2,5H,8-9H2,1H3;1-2H3/b3-2+,10-4-;.
What are the key properties of (E)-4,4-difluoro-3-methyliminobut-1-ene-1,2-diamine;ethane?
(E)-4,4-difluoro-3-methyliminobut-1-ene-1,2-diamine;ethane has a molecular weight of 179.21 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-difluoro-3-methyliminobut-1-ene-1,2-diamine;ethane is sourced from PubChem (CID 156818560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).