N'-amino-4-[2-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenecarboximidamide

C17H16F6N6 — CID 59974905

IUPACN'-amino-4-[2-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenecarboximidamide
SMILESN/N=C(\N)c1ccc(C(c2ccc(/C(N)=N/N)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H16F6N6/c18-16(19,20)15(17(21,22)23,11-5-1-9(2-6-11)13(24)28-26)12-7-3-10(4-8-12)14(25)29-27/h1-8H,26-27H2,(H2,24,28)(H2,25,29)
InChIKeyWSWMIUDGYCTSMA-UHFFFAOYSA-N
MW418.35 g/mol
LogP2.26
Rot. Bonds4

About N'-amino-4-[2-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenecarboximidamide

N'-amino-4-[2-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenecarboximidamide (PubChem CID 59974905) has the molecular formula C17H16F6N6 and a molecular weight of 418.35 g/mol. Its IUPAC name is N'-amino-4-[2-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-amino-4-[2-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenecarboximidamide
PubChem CID59974905
Molecular FormulaC17H16F6N6
Molecular Weight418.35 g/mol
Exact Mass418.13
IUPAC NameN'-amino-4-[2-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenecarboximidamide
SMILESN/N=C(\N)c1ccc(C(c2ccc(/C(N)=N/N)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H16F6N6/c18-16(19,20)15(17(21,22)23,11-5-1-9(2-6-11)13(24)28-26)12-7-3-10(4-8-12)14(25)29-27/h1-8H,26-27H2,(H2,24,28)(H2,25,29)
InChIKeyWSWMIUDGYCTSMA-UHFFFAOYSA-N
XLogP2.26
TPSA128.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N'-amino-4-[2-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenecarboximidamide?
The IUPAC name of N'-amino-4-[2-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenecarboximidamide (CID 59974905) is N'-amino-4-[2-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenecarboximidamide.
What is the SMILES notation for N'-amino-4-[2-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenecarboximidamide?
The canonical SMILES for N'-amino-4-[2-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenecarboximidamide is N/N=C(\N)c1ccc(C(c2ccc(/C(N)=N/N)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N'-amino-4-[2-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenecarboximidamide?
The InChIKey is WSWMIUDGYCTSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N6/c18-16(19,20)15(17(21,22)23,11-5-1-9(2-6-11)13(24)28-26)12-7-3-10(4-8-12)14(25)29-27/h1-8H,26-27H2,(H2,24,28)(H2,25,29).
What are the key properties of N'-amino-4-[2-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenecarboximidamide?
N'-amino-4-[2-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenecarboximidamide has a molecular weight of 418.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-4-[2-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenecarboximidamide is sourced from PubChem (CID 59974905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).