1-[6-(C,N-dimethylcarbonimidoyl)-3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]naphthalen-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutan-1-imine

C23H17F14N3 — CID 59157337

IUPAC1-[6-(C,N-dimethylcarbonimidoyl)-3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]naphthalen-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutan-1-imine
SMILESC/N=C(/c1cc2ccc(/C(C)=N/C)cc2cc1/C(=N/C)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H17F14N3/c1-10(38-2)11-5-6-12-8-14(16(39-3)18(24,25)20(28,29)22(32,33)34)15(9-13(12)7-11)17(40-4)19(26,27)21(30,31)23(35,36)37/h5-9H,1-4H3/b38-10+,39-16-,40-17-
InChIKeyJQDBHFXGIOCPEB-VSUQNCDOSA-N
MW601.38 g/mol
LogP7.78
Rot. Bonds7

About 1-[6-(C,N-dimethylcarbonimidoyl)-3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]naphthalen-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutan-1-imine

1-[6-(C,N-dimethylcarbonimidoyl)-3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]naphthalen-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutan-1-imine (PubChem CID 59157337) has the molecular formula C23H17F14N3 and a molecular weight of 601.38 g/mol. Its IUPAC name is 1-[6-(C,N-dimethylcarbonimidoyl)-3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]naphthalen-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutan-1-imine.

Molecular Properties

Compound Name1-[6-(C,N-dimethylcarbonimidoyl)-3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]naphthalen-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutan-1-imine
PubChem CID59157337
Molecular FormulaC23H17F14N3
Molecular Weight601.38 g/mol
Exact Mass601.12
IUPAC Name1-[6-(C,N-dimethylcarbonimidoyl)-3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]naphthalen-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutan-1-imine
SMILESC/N=C(/c1cc2ccc(/C(C)=N/C)cc2cc1/C(=N/C)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H17F14N3/c1-10(38-2)11-5-6-12-8-14(16(39-3)18(24,25)20(28,29)22(32,33)34)15(9-13(12)7-11)17(40-4)19(26,27)21(30,31)23(35,36)37/h5-9H,1-4H3/b38-10+,39-16-,40-17-
InChIKeyJQDBHFXGIOCPEB-VSUQNCDOSA-N
XLogP7.78
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.38
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(C,N-dimethylcarbonimidoyl)-3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]naphthalen-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutan-1-imine?
The IUPAC name of 1-[6-(C,N-dimethylcarbonimidoyl)-3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]naphthalen-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutan-1-imine (CID 59157337) is 1-[6-(C,N-dimethylcarbonimidoyl)-3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]naphthalen-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutan-1-imine.
What is the SMILES notation for 1-[6-(C,N-dimethylcarbonimidoyl)-3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]naphthalen-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutan-1-imine?
The canonical SMILES for 1-[6-(C,N-dimethylcarbonimidoyl)-3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]naphthalen-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutan-1-imine is C/N=C(/c1cc2ccc(/C(C)=N/C)cc2cc1/C(=N/C)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[6-(C,N-dimethylcarbonimidoyl)-3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]naphthalen-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutan-1-imine?
The InChIKey is JQDBHFXGIOCPEB-VSUQNCDOSA-N. The full InChI is InChI=1S/C23H17F14N3/c1-10(38-2)11-5-6-12-8-14(16(39-3)18(24,25)20(28,29)22(32,33)34)15(9-13(12)7-11)17(40-4)19(26,27)21(30,31)23(35,36)37/h5-9H,1-4H3/b38-10+,39-16-,40-17-.
What are the key properties of 1-[6-(C,N-dimethylcarbonimidoyl)-3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]naphthalen-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutan-1-imine?
1-[6-(C,N-dimethylcarbonimidoyl)-3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]naphthalen-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutan-1-imine has a molecular weight of 601.38 g/mol, XLogP of 7.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(C,N-dimethylcarbonimidoyl)-3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]naphthalen-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutan-1-imine is sourced from PubChem (CID 59157337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).