1,3,4,5,6,7,8-heptafluoro-N-[(E)-3-methylbutan-2-ylideneamino]naphthalen-2-amine

C15H11F7N2 — CID 59422452

IUPAC1,3,4,5,6,7,8-heptafluoro-N-[(E)-3-methylbutan-2-ylideneamino]naphthalen-2-amine
SMILESC/C(=N\Nc1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F)C(C)C
InChIInChI=1S/C15H11F7N2/c1-4(2)5(3)23-24-15-11(19)7-6(10(18)14(15)22)8(16)12(20)13(21)9(7)17/h4,24H,1-3H3/b23-5+
InChIKeyMFLXBEDPAYUQGQ-MUDSWDHVSA-N
MW352.25 g/mol
LogP5.26
Rot. Bonds3

About 1,3,4,5,6,7,8-heptafluoro-N-[(E)-3-methylbutan-2-ylideneamino]naphthalen-2-amine

1,3,4,5,6,7,8-heptafluoro-N-[(E)-3-methylbutan-2-ylideneamino]naphthalen-2-amine (PubChem CID 59422452) has the molecular formula C15H11F7N2 and a molecular weight of 352.25 g/mol. Its IUPAC name is 1,3,4,5,6,7,8-heptafluoro-N-[(E)-3-methylbutan-2-ylideneamino]naphthalen-2-amine.

Molecular Properties

Compound Name1,3,4,5,6,7,8-heptafluoro-N-[(E)-3-methylbutan-2-ylideneamino]naphthalen-2-amine
PubChem CID59422452
Molecular FormulaC15H11F7N2
Molecular Weight352.25 g/mol
Exact Mass352.08
IUPAC Name1,3,4,5,6,7,8-heptafluoro-N-[(E)-3-methylbutan-2-ylideneamino]naphthalen-2-amine
SMILESC/C(=N\Nc1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F)C(C)C
InChIInChI=1S/C15H11F7N2/c1-4(2)5(3)23-24-15-11(19)7-6(10(18)14(15)22)8(16)12(20)13(21)9(7)17/h4,24H,1-3H3/b23-5+
InChIKeyMFLXBEDPAYUQGQ-MUDSWDHVSA-N
XLogP5.26
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.25
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 1,3,4,5,6,7,8-heptafluoro-N-[(E)-3-methylbutan-2-ylideneamino]naphthalen-2-amine?
The IUPAC name of 1,3,4,5,6,7,8-heptafluoro-N-[(E)-3-methylbutan-2-ylideneamino]naphthalen-2-amine (CID 59422452) is 1,3,4,5,6,7,8-heptafluoro-N-[(E)-3-methylbutan-2-ylideneamino]naphthalen-2-amine.
What is the SMILES notation for 1,3,4,5,6,7,8-heptafluoro-N-[(E)-3-methylbutan-2-ylideneamino]naphthalen-2-amine?
The canonical SMILES for 1,3,4,5,6,7,8-heptafluoro-N-[(E)-3-methylbutan-2-ylideneamino]naphthalen-2-amine is C/C(=N\Nc1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F)C(C)C.
What is the InChIKey of 1,3,4,5,6,7,8-heptafluoro-N-[(E)-3-methylbutan-2-ylideneamino]naphthalen-2-amine?
The InChIKey is MFLXBEDPAYUQGQ-MUDSWDHVSA-N. The full InChI is InChI=1S/C15H11F7N2/c1-4(2)5(3)23-24-15-11(19)7-6(10(18)14(15)22)8(16)12(20)13(21)9(7)17/h4,24H,1-3H3/b23-5+.
What are the key properties of 1,3,4,5,6,7,8-heptafluoro-N-[(E)-3-methylbutan-2-ylideneamino]naphthalen-2-amine?
1,3,4,5,6,7,8-heptafluoro-N-[(E)-3-methylbutan-2-ylideneamino]naphthalen-2-amine has a molecular weight of 352.25 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,6,7,8-heptafluoro-N-[(E)-3-methylbutan-2-ylideneamino]naphthalen-2-amine is sourced from PubChem (CID 59422452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).