[2-[amino(hydrazinecarbonyl)amino]-6-(trifluoromethyl)phenyl]methyl N'-[(Z)-aminomethylideneamino]carbamimidate

C11H15F3N8O2 — CID 134548006

IUPAC[2-[amino(hydrazinecarbonyl)amino]-6-(trifluoromethyl)phenyl]methyl N'-[(Z)-aminomethylideneamino]carbamimidate
SMILESN/C=N\N=C(/N)OCc1c(N(N)C(=O)NN)cccc1C(F)(F)F
InChIInChI=1S/C11H15F3N8O2/c12-11(13,14)7-2-1-3-8(22(18)10(23)20-17)6(7)4-24-9(16)21-19-5-15/h1-3,5H,4,17-18H2,(H2,15,19)(H2,16,21)(H,20,23)
InChIKeyNQRNAIRLVLRVOP-UHFFFAOYSA-N
MW348.29 g/mol
LogP-0.30
Rot. Bonds4

About [2-[amino(hydrazinecarbonyl)amino]-6-(trifluoromethyl)phenyl]methyl N'-[(Z)-aminomethylideneamino]carbamimidate

[2-[amino(hydrazinecarbonyl)amino]-6-(trifluoromethyl)phenyl]methyl N'-[(Z)-aminomethylideneamino]carbamimidate (PubChem CID 134548006) has the molecular formula C11H15F3N8O2 and a molecular weight of 348.29 g/mol. Its IUPAC name is [2-[amino(hydrazinecarbonyl)amino]-6-(trifluoromethyl)phenyl]methyl N'-[(Z)-aminomethylideneamino]carbamimidate.

Molecular Properties

Compound Name[2-[amino(hydrazinecarbonyl)amino]-6-(trifluoromethyl)phenyl]methyl N'-[(Z)-aminomethylideneamino]carbamimidate
PubChem CID134548006
Molecular FormulaC11H15F3N8O2
Molecular Weight348.29 g/mol
Exact Mass348.13
IUPAC Name[2-[amino(hydrazinecarbonyl)amino]-6-(trifluoromethyl)phenyl]methyl N'-[(Z)-aminomethylideneamino]carbamimidate
SMILESN/C=N\N=C(/N)OCc1c(N(N)C(=O)NN)cccc1C(F)(F)F
InChIInChI=1S/C11H15F3N8O2/c12-11(13,14)7-2-1-3-8(22(18)10(23)20-17)6(7)4-24-9(16)21-19-5-15/h1-3,5H,4,17-18H2,(H2,15,19)(H2,16,21)(H,20,23)
InChIKeyNQRNAIRLVLRVOP-UHFFFAOYSA-N
XLogP-0.30
TPSA170.37 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 5-0.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'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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Related Compounds

1-(2-Methoxymethyl-3-methylphenyl)-1,4-dihydrotetrazole-5-one
CID 136646210
N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazolidin-1-yl)phenyl]methoxy]formamide
CID 90192924
1-[2-(Hydroxymethyl)-3-(trifluoromethyl)phenyl]tetrazolidin-5-one
CID 118422280
4-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one
CID 136928853
4-[2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)phenyl]-1H-tetrazol-5-one
CID 136928856
N-[[2-(5-oxo-1H-tetrazol-4-yl)-6-(trifluoromethyl)phenyl]methoxy]formamide
CID 136997031
1,3-Diamino-1-[3-(difluoromethyl)-4-fluoro-2-(hydroxymethyl)phenyl]urea
CID 144830596
1,3-Diamino-1-[5-fluoro-2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]urea
CID 144830606
1,3-Diamino-1-[4-fluoro-2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]urea
CID 144830636
1,3-Diamino-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]urea
CID 144830670
4-[3-(difluoromethyl)-2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]phenyl]-1H-tetrazol-5-one
CID 161944064
4-[2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]-3-(trifluoromethyl)phenyl]-1H-tetrazol-5-one
CID 161944065

Frequently Asked Questions

What is the IUPAC name of [2-[amino(hydrazinecarbonyl)amino]-6-(trifluoromethyl)phenyl]methyl N'-[(Z)-aminomethylideneamino]carbamimidate?
The IUPAC name of [2-[amino(hydrazinecarbonyl)amino]-6-(trifluoromethyl)phenyl]methyl N'-[(Z)-aminomethylideneamino]carbamimidate (CID 134548006) is [2-[amino(hydrazinecarbonyl)amino]-6-(trifluoromethyl)phenyl]methyl N'-[(Z)-aminomethylideneamino]carbamimidate.
What is the SMILES notation for [2-[amino(hydrazinecarbonyl)amino]-6-(trifluoromethyl)phenyl]methyl N'-[(Z)-aminomethylideneamino]carbamimidate?
The canonical SMILES for [2-[amino(hydrazinecarbonyl)amino]-6-(trifluoromethyl)phenyl]methyl N'-[(Z)-aminomethylideneamino]carbamimidate is N/C=N\N=C(/N)OCc1c(N(N)C(=O)NN)cccc1C(F)(F)F.
What is the InChIKey of [2-[amino(hydrazinecarbonyl)amino]-6-(trifluoromethyl)phenyl]methyl N'-[(Z)-aminomethylideneamino]carbamimidate?
The InChIKey is NQRNAIRLVLRVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N8O2/c12-11(13,14)7-2-1-3-8(22(18)10(23)20-17)6(7)4-24-9(16)21-19-5-15/h1-3,5H,4,17-18H2,(H2,15,19)(H2,16,21)(H,20,23).
What are the key properties of [2-[amino(hydrazinecarbonyl)amino]-6-(trifluoromethyl)phenyl]methyl N'-[(Z)-aminomethylideneamino]carbamimidate?
[2-[amino(hydrazinecarbonyl)amino]-6-(trifluoromethyl)phenyl]methyl N'-[(Z)-aminomethylideneamino]carbamimidate has a molecular weight of 348.29 g/mol, XLogP of -0.30, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[amino(hydrazinecarbonyl)amino]-6-(trifluoromethyl)phenyl]methyl N'-[(Z)-aminomethylideneamino]carbamimidate is sourced from PubChem (CID 134548006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).