1,1-difluoro-N-(methylideneamino)-N-[(Z)-[(E)-3-piperazin-1-ylbut-2-enylidene]amino]methanamine

C10H17F2N5 — CID 138569964

IUPAC1,1-difluoro-N-(methylideneamino)-N-[(Z)-[(E)-3-piperazin-1-ylbut-2-enylidene]amino]methanamine
SMILESC=NN(/N=C\C=C(/C)N1CCNCC1)C(F)F
InChIInChI=1S/C10H17F2N5/c1-9(16-7-5-14-6-8-16)3-4-15-17(13-2)10(11)12/h3-4,10,14H,2,5-8H2,1H3/b9-3+,15-4-
InChIKeyJIASZXUNBKSXGP-GRDLSLNBSA-N
MW245.28 g/mol
LogP0.92
Rot. Bonds5

About 1,1-difluoro-N-(methylideneamino)-N-[(Z)-[(E)-3-piperazin-1-ylbut-2-enylidene]amino]methanamine

1,1-difluoro-N-(methylideneamino)-N-[(Z)-[(E)-3-piperazin-1-ylbut-2-enylidene]amino]methanamine (PubChem CID 138569964) has the molecular formula C10H17F2N5 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1,1-difluoro-N-(methylideneamino)-N-[(Z)-[(E)-3-piperazin-1-ylbut-2-enylidene]amino]methanamine.

Molecular Properties

Compound Name1,1-difluoro-N-(methylideneamino)-N-[(Z)-[(E)-3-piperazin-1-ylbut-2-enylidene]amino]methanamine
PubChem CID138569964
Molecular FormulaC10H17F2N5
Molecular Weight245.28 g/mol
Exact Mass245.15
IUPAC Name1,1-difluoro-N-(methylideneamino)-N-[(Z)-[(E)-3-piperazin-1-ylbut-2-enylidene]amino]methanamine
SMILESC=NN(/N=C\C=C(/C)N1CCNCC1)C(F)F
InChIInChI=1S/C10H17F2N5/c1-9(16-7-5-14-6-8-16)3-4-15-17(13-2)10(11)12/h3-4,10,14H,2,5-8H2,1H3/b9-3+,15-4-
InChIKeyJIASZXUNBKSXGP-GRDLSLNBSA-N
XLogP0.92
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-(methylideneamino)-N-[(Z)-[(E)-3-piperazin-1-ylbut-2-enylidene]amino]methanamine?
The IUPAC name of 1,1-difluoro-N-(methylideneamino)-N-[(Z)-[(E)-3-piperazin-1-ylbut-2-enylidene]amino]methanamine (CID 138569964) is 1,1-difluoro-N-(methylideneamino)-N-[(Z)-[(E)-3-piperazin-1-ylbut-2-enylidene]amino]methanamine.
What is the SMILES notation for 1,1-difluoro-N-(methylideneamino)-N-[(Z)-[(E)-3-piperazin-1-ylbut-2-enylidene]amino]methanamine?
The canonical SMILES for 1,1-difluoro-N-(methylideneamino)-N-[(Z)-[(E)-3-piperazin-1-ylbut-2-enylidene]amino]methanamine is C=NN(/N=C\C=C(/C)N1CCNCC1)C(F)F.
What is the InChIKey of 1,1-difluoro-N-(methylideneamino)-N-[(Z)-[(E)-3-piperazin-1-ylbut-2-enylidene]amino]methanamine?
The InChIKey is JIASZXUNBKSXGP-GRDLSLNBSA-N. The full InChI is InChI=1S/C10H17F2N5/c1-9(16-7-5-14-6-8-16)3-4-15-17(13-2)10(11)12/h3-4,10,14H,2,5-8H2,1H3/b9-3+,15-4-.
What are the key properties of 1,1-difluoro-N-(methylideneamino)-N-[(Z)-[(E)-3-piperazin-1-ylbut-2-enylidene]amino]methanamine?
1,1-difluoro-N-(methylideneamino)-N-[(Z)-[(E)-3-piperazin-1-ylbut-2-enylidene]amino]methanamine has a molecular weight of 245.28 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-(methylideneamino)-N-[(Z)-[(E)-3-piperazin-1-ylbut-2-enylidene]amino]methanamine is sourced from PubChem (CID 138569964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).