4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine

C5H8F3N3 — CID 174139106

IUPAC4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine
SMILESC/N=C(\C(N)=CN)C(F)(F)F
InChIInChI=1S/C5H8F3N3/c1-11-4(3(10)2-9)5(6,7)8/h2H,9-10H2,1H3/b3-2?,11-4+
InChIKeyLZYOIJNBNCDGNE-KJLAGPBGSA-N
MW167.13 g/mol
LogP0.38
Rot. Bonds1

About 4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine

4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine (PubChem CID 174139106) has the molecular formula C5H8F3N3 and a molecular weight of 167.13 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine
PubChem CID174139106
Molecular FormulaC5H8F3N3
Molecular Weight167.13 g/mol
Exact Mass167.07
IUPAC Name4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine
SMILESC/N=C(\C(N)=CN)C(F)(F)F
InChIInChI=1S/C5H8F3N3/c1-11-4(3(10)2-9)5(6,7)8/h2H,9-10H2,1H3/b3-2?,11-4+
InChIKeyLZYOIJNBNCDGNE-KJLAGPBGSA-N
XLogP0.38
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 50.38
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 4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine?
The IUPAC name of 4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine (CID 174139106) is 4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine.
What is the SMILES notation for 4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine?
The canonical SMILES for 4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine is C/N=C(\C(N)=CN)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine?
The InChIKey is LZYOIJNBNCDGNE-KJLAGPBGSA-N. The full InChI is InChI=1S/C5H8F3N3/c1-11-4(3(10)2-9)5(6,7)8/h2H,9-10H2,1H3/b3-2?,11-4+.
What are the key properties of 4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine?
4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine has a molecular weight of 167.13 g/mol, XLogP of 0.38, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine is sourced from PubChem (CID 174139106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).