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

C17H13F7N2S — CID 126047665

IUPAC1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-prop-2-enylsulfanylnaphthalen-1-yl)methylideneamino]propan-1-amine
SMILESC=CCSc1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc12
InChIInChI=1S/C17H13F7N2S/c1-2-9-27-14-8-7-11(12-5-3-4-6-13(12)14)10-25-26-17(23,24)15(18,19)16(20,21)22/h2-8,10,26H,1,9H2/b25-10+
InChIKeyZUCLUHNXDRHKEJ-KIBLKLHPSA-N
MW410.36 g/mol
LogP5.83
Rot. Bonds7

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

1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-prop-2-enylsulfanylnaphthalen-1-yl)methylideneamino]propan-1-amine (PubChem CID 126047665) has the molecular formula C17H13F7N2S and a molecular weight of 410.36 g/mol. Its IUPAC name is 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-prop-2-enylsulfanylnaphthalen-1-yl)methylideneamino]propan-1-amine.

Molecular Properties

Compound Name1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-prop-2-enylsulfanylnaphthalen-1-yl)methylideneamino]propan-1-amine
PubChem CID126047665
Molecular FormulaC17H13F7N2S
Molecular Weight410.36 g/mol
Exact Mass410.07
IUPAC Name1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-prop-2-enylsulfanylnaphthalen-1-yl)methylideneamino]propan-1-amine
SMILESC=CCSc1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc12
InChIInChI=1S/C17H13F7N2S/c1-2-9-27-14-8-7-11(12-5-3-4-6-13(12)14)10-25-26-17(23,24)15(18,19)16(20,21)22/h2-8,10,26H,1,9H2/b25-10+
InChIKeyZUCLUHNXDRHKEJ-KIBLKLHPSA-N
XLogP5.83
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.36
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-prop-2-enylsulfanylnaphthalen-1-yl)methylideneamino]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-yl]methylideneamino]propan-1-amine
CID 126048643
N-[(E)-(4-benzylsulfanylnaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126055356
N-[(E)-(4-ethoxynaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126042047
1,1,2,2,3,3,3-heptafluoro-N-[(E)-(2-methylphenyl)methylideneamino]propan-1-amine
CID 126044220
N-[(Z)-(3,5-dibromo-2-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126049723
1,1,2,2,3,3,3-heptafluoro-N-[(E)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]propan-1-amine
CID 126049446
N-[(E)-(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126039185
N-[(Z)-[2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126047072
N-[(Z)-[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126044979
1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]propan-1-amine
CID 126047088
1,1,2,2,3,3,3-heptafluoro-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]propan-1-amine
CID 126046264
1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propan-1-amine
CID 126048176

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-prop-2-enylsulfanylnaphthalen-1-yl)methylideneamino]propan-1-amine?
The IUPAC name of 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-prop-2-enylsulfanylnaphthalen-1-yl)methylideneamino]propan-1-amine (CID 126047665) is 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-prop-2-enylsulfanylnaphthalen-1-yl)methylideneamino]propan-1-amine.
What is the SMILES notation for 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-prop-2-enylsulfanylnaphthalen-1-yl)methylideneamino]propan-1-amine?
The canonical SMILES for 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-prop-2-enylsulfanylnaphthalen-1-yl)methylideneamino]propan-1-amine is C=CCSc1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc12.
What is the InChIKey of 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-prop-2-enylsulfanylnaphthalen-1-yl)methylideneamino]propan-1-amine?
The InChIKey is ZUCLUHNXDRHKEJ-KIBLKLHPSA-N. The full InChI is InChI=1S/C17H13F7N2S/c1-2-9-27-14-8-7-11(12-5-3-4-6-13(12)14)10-25-26-17(23,24)15(18,19)16(20,21)22/h2-8,10,26H,1,9H2/b25-10+.
What are the key properties of 1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-prop-2-enylsulfanylnaphthalen-1-yl)methylideneamino]propan-1-amine?
1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-prop-2-enylsulfanylnaphthalen-1-yl)methylideneamino]propan-1-amine has a molecular weight of 410.36 g/mol, XLogP of 5.83, 7 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-prop-2-enylsulfanylnaphthalen-1-yl)methylideneamino]propan-1-amine is sourced from PubChem (CID 126047665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).