1,1,1-trifluoro-4-imino-3-(6-methylpiperazin-2-yl)but-2-en-2-amine

C9H15F3N4 — CID 162574140

IUPAC1,1,1-trifluoro-4-imino-3-(6-methylpiperazin-2-yl)but-2-en-2-amine
SMILES[H]/N=C/C(=C(N)C(F)(F)F)C1CNCC(C)N1
InChIInChI=1S/C9H15F3N4/c1-5-3-15-4-7(16-5)6(2-13)8(14)9(10,11)12/h2,5,7,13,15-16H,3-4,14H2,1H3/b8-6?,13-2+
InChIKeyCZXRDEGSRILSNT-JPVJTQHESA-N
MW236.24 g/mol
LogP0.36
Rot. Bonds2

About 1,1,1-trifluoro-4-imino-3-(6-methylpiperazin-2-yl)but-2-en-2-amine

1,1,1-trifluoro-4-imino-3-(6-methylpiperazin-2-yl)but-2-en-2-amine (PubChem CID 162574140) has the molecular formula C9H15F3N4 and a molecular weight of 236.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-imino-3-(6-methylpiperazin-2-yl)but-2-en-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-4-imino-3-(6-methylpiperazin-2-yl)but-2-en-2-amine
PubChem CID162574140
Molecular FormulaC9H15F3N4
Molecular Weight236.24 g/mol
Exact Mass236.12
IUPAC Name1,1,1-trifluoro-4-imino-3-(6-methylpiperazin-2-yl)but-2-en-2-amine
SMILES[H]/N=C/C(=C(N)C(F)(F)F)C1CNCC(C)N1
InChIInChI=1S/C9H15F3N4/c1-5-3-15-4-7(16-5)6(2-13)8(14)9(10,11)12/h2,5,7,13,15-16H,3-4,14H2,1H3/b8-6?,13-2+
InChIKeyCZXRDEGSRILSNT-JPVJTQHESA-N
XLogP0.36
TPSA73.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1,1,1-trifluoro-4-imino-3-(6-methylpiperazin-2-yl)but-2-en-2-amine
CID 139357734
5-(Difluoromethyl)-4-(4-methylpiperazin-1-yl)-2,3-dihydropyridin-3-amine
CID 163426391
(Z)-3-(3,6-dimethylpiperazin-2-yl)-4-iminobut-2-en-2-amine
CID 139358528
(Z)-4-imino-3-(6-methylpiperazin-2-yl)but-2-en-2-amine
CID 139358975
4-Imino-3-(6-methylpiperazin-2-yl)but-2-en-2-amine
CID 173816259

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-imino-3-(6-methylpiperazin-2-yl)but-2-en-2-amine?
The IUPAC name of 1,1,1-trifluoro-4-imino-3-(6-methylpiperazin-2-yl)but-2-en-2-amine (CID 162574140) is 1,1,1-trifluoro-4-imino-3-(6-methylpiperazin-2-yl)but-2-en-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-4-imino-3-(6-methylpiperazin-2-yl)but-2-en-2-amine?
The canonical SMILES for 1,1,1-trifluoro-4-imino-3-(6-methylpiperazin-2-yl)but-2-en-2-amine is [H]/N=C/C(=C(N)C(F)(F)F)C1CNCC(C)N1.
What is the InChIKey of 1,1,1-trifluoro-4-imino-3-(6-methylpiperazin-2-yl)but-2-en-2-amine?
The InChIKey is CZXRDEGSRILSNT-JPVJTQHESA-N. The full InChI is InChI=1S/C9H15F3N4/c1-5-3-15-4-7(16-5)6(2-13)8(14)9(10,11)12/h2,5,7,13,15-16H,3-4,14H2,1H3/b8-6?,13-2+.
What are the key properties of 1,1,1-trifluoro-4-imino-3-(6-methylpiperazin-2-yl)but-2-en-2-amine?
1,1,1-trifluoro-4-imino-3-(6-methylpiperazin-2-yl)but-2-en-2-amine has a molecular weight of 236.24 g/mol, XLogP of 0.36, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-imino-3-(6-methylpiperazin-2-yl)but-2-en-2-amine is sourced from PubChem (CID 162574140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).