1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]propan-1-amine

C11H9F7N2S — CID 126047088

IUPAC1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]propan-1-amine
SMILESCSc1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H9F7N2S/c1-21-8-4-2-7(3-5-8)6-19-20-11(17,18)9(12,13)10(14,15)16/h2-6,20H,1H3/b19-6+
InChIKeyTYEZWFHZHNXZCX-KPSZGOFPSA-N
MW334.26 g/mol
LogP4.12
Rot. Bonds5

About 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]propan-1-amine

1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]propan-1-amine (PubChem CID 126047088) has the molecular formula C11H9F7N2S and a molecular weight of 334.26 g/mol. Its IUPAC name is 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]propan-1-amine.

Molecular Properties

Compound Name1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]propan-1-amine
PubChem CID126047088
Molecular FormulaC11H9F7N2S
Molecular Weight334.26 g/mol
Exact Mass334.04
IUPAC Name1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]propan-1-amine
SMILESCSc1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H9F7N2S/c1-21-8-4-2-7(3-5-8)6-19-20-11(17,18)9(12,13)10(14,15)16/h2-6,20H,1H3/b19-6+
InChIKeyTYEZWFHZHNXZCX-KPSZGOFPSA-N
XLogP4.12
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]propan-1-amine?
The IUPAC name of 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]propan-1-amine (CID 126047088) is 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]propan-1-amine.
What is the SMILES notation for 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]propan-1-amine?
The canonical SMILES for 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]propan-1-amine is CSc1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]propan-1-amine?
The InChIKey is TYEZWFHZHNXZCX-KPSZGOFPSA-N. The full InChI is InChI=1S/C11H9F7N2S/c1-21-8-4-2-7(3-5-8)6-19-20-11(17,18)9(12,13)10(14,15)16/h2-6,20H,1H3/b19-6+.
What are the key properties of 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]propan-1-amine?
1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]propan-1-amine has a molecular weight of 334.26 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]propan-1-amine is sourced from PubChem (CID 126047088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).