(E)-4,4,4-trifluoro-3-(2-methylphenyl)iminobut-1-ene-1,2-diamine

C11H12F3N3 — CID 169213393

IUPAC(E)-4,4,4-trifluoro-3-(2-methylphenyl)iminobut-1-ene-1,2-diamine
SMILESCc1ccccc1/N=C(C(/N)=C\N)\C(F)(F)F
InChIInChI=1S/C11H12F3N3/c1-7-4-2-3-5-9(7)17-10(8(16)6-15)11(12,13)14/h2-6H,15-16H2,1H3/b8-6+,17-10-
InChIKeyKOHMFTWYSNSZFL-CYPPJGAXSA-N
MW243.23 g/mol
LogP2.39
Rot. Bonds2

About (E)-4,4,4-trifluoro-3-(2-methylphenyl)iminobut-1-ene-1,2-diamine

(E)-4,4,4-trifluoro-3-(2-methylphenyl)iminobut-1-ene-1,2-diamine (PubChem CID 169213393) has the molecular formula C11H12F3N3 and a molecular weight of 243.23 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-3-(2-methylphenyl)iminobut-1-ene-1,2-diamine.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-3-(2-methylphenyl)iminobut-1-ene-1,2-diamine
PubChem CID169213393
Molecular FormulaC11H12F3N3
Molecular Weight243.23 g/mol
Exact Mass243.10
IUPAC Name(E)-4,4,4-trifluoro-3-(2-methylphenyl)iminobut-1-ene-1,2-diamine
SMILESCc1ccccc1/N=C(C(/N)=C\N)\C(F)(F)F
InChIInChI=1S/C11H12F3N3/c1-7-4-2-3-5-9(7)17-10(8(16)6-15)11(12,13)14/h2-6H,15-16H2,1H3/b8-6+,17-10-
InChIKeyKOHMFTWYSNSZFL-CYPPJGAXSA-N
XLogP2.39
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.39
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)-4,4,4-trifluoro-3-(2-methylphenyl)iminobut-1-ene-1,2-diamine?
The IUPAC name of (E)-4,4,4-trifluoro-3-(2-methylphenyl)iminobut-1-ene-1,2-diamine (CID 169213393) is (E)-4,4,4-trifluoro-3-(2-methylphenyl)iminobut-1-ene-1,2-diamine.
What is the SMILES notation for (E)-4,4,4-trifluoro-3-(2-methylphenyl)iminobut-1-ene-1,2-diamine?
The canonical SMILES for (E)-4,4,4-trifluoro-3-(2-methylphenyl)iminobut-1-ene-1,2-diamine is Cc1ccccc1/N=C(C(/N)=C\N)\C(F)(F)F.
What is the InChIKey of (E)-4,4,4-trifluoro-3-(2-methylphenyl)iminobut-1-ene-1,2-diamine?
The InChIKey is KOHMFTWYSNSZFL-CYPPJGAXSA-N. The full InChI is InChI=1S/C11H12F3N3/c1-7-4-2-3-5-9(7)17-10(8(16)6-15)11(12,13)14/h2-6H,15-16H2,1H3/b8-6+,17-10-.
What are the key properties of (E)-4,4,4-trifluoro-3-(2-methylphenyl)iminobut-1-ene-1,2-diamine?
(E)-4,4,4-trifluoro-3-(2-methylphenyl)iminobut-1-ene-1,2-diamine has a molecular weight of 243.23 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-3-(2-methylphenyl)iminobut-1-ene-1,2-diamine is sourced from PubChem (CID 169213393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).