4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine

C7H12F3N3 — CID 174139154

IUPAC4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine
SMILESCC(C)/N=C(/C(N)=CN)C(F)(F)F
InChIInChI=1S/C7H12F3N3/c1-4(2)13-6(5(12)3-11)7(8,9)10/h3-4H,11-12H2,1-2H3/b5-3?,13-6-
InChIKeyBXRKICOFVGCQHZ-IBOPLSDGSA-N
MW195.19 g/mol
LogP1.16
Rot. Bonds2

About 4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine

4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine (PubChem CID 174139154) has the molecular formula C7H12F3N3 and a molecular weight of 195.19 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine
PubChem CID174139154
Molecular FormulaC7H12F3N3
Molecular Weight195.19 g/mol
Exact Mass195.10
IUPAC Name4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine
SMILESCC(C)/N=C(/C(N)=CN)C(F)(F)F
InChIInChI=1S/C7H12F3N3/c1-4(2)13-6(5(12)3-11)7(8,9)10/h3-4H,11-12H2,1-2H3/b5-3?,13-6-
InChIKeyBXRKICOFVGCQHZ-IBOPLSDGSA-N
XLogP1.16
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 51.16
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-propan-2-yliminobut-1-ene-1,2-diamine?
The IUPAC name of 4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine (CID 174139154) is 4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine.
What is the SMILES notation for 4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine?
The canonical SMILES for 4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine is CC(C)/N=C(/C(N)=CN)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine?
The InChIKey is BXRKICOFVGCQHZ-IBOPLSDGSA-N. The full InChI is InChI=1S/C7H12F3N3/c1-4(2)13-6(5(12)3-11)7(8,9)10/h3-4H,11-12H2,1-2H3/b5-3?,13-6-.
What are the key properties of 4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine?
4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine has a molecular weight of 195.19 g/mol, XLogP of 1.16, 2 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-propan-2-yliminobut-1-ene-1,2-diamine is sourced from PubChem (CID 174139154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).