N-[(E)-(4-benzylsulfanylnaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

C21H15F7N2S — CID 126055356

IUPACN-[(E)-(4-benzylsulfanylnaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
SMILESFC(F)(F)C(F)(F)C(F)(F)N/N=C/c1ccc(SCc2ccccc2)c2ccccc12
InChIInChI=1S/C21H15F7N2S/c22-19(23,20(24,25)26)21(27,28)30-29-12-15-10-11-18(17-9-5-4-8-16(15)17)31-13-14-6-2-1-3-7-14/h1-12,30H,13H2/b29-12+
InChIKeyXTHWFGLYOITSJB-XKJRVUDJSA-N
MW460.42 g/mol
LogP6.85
Rot. Bonds7

About N-[(E)-(4-benzylsulfanylnaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

N-[(E)-(4-benzylsulfanylnaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126055356) has the molecular formula C21H15F7N2S and a molecular weight of 460.42 g/mol. Its IUPAC name is N-[(E)-(4-benzylsulfanylnaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

Compound NameN-[(E)-(4-benzylsulfanylnaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
PubChem CID126055356
Molecular FormulaC21H15F7N2S
Molecular Weight460.42 g/mol
Exact Mass460.08
IUPAC NameN-[(E)-(4-benzylsulfanylnaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
SMILESFC(F)(F)C(F)(F)C(F)(F)N/N=C/c1ccc(SCc2ccccc2)c2ccccc12
InChIInChI=1S/C21H15F7N2S/c22-19(23,20(24,25)26)21(27,28)30-29-12-15-10-11-18(17-9-5-4-8-16(15)17)31-13-14-6-2-1-3-7-14/h1-12,30H,13H2/b29-12+
InChIKeyXTHWFGLYOITSJB-XKJRVUDJSA-N
XLogP6.85
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.42
LogP ≤ 56.85
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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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
1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-prop-2-enylsulfanylnaphthalen-1-yl)methylideneamino]propan-1-amine
CID 126047665
1,1,2,2,3,3,3-heptafluoro-N-[(E)-(2-methylphenyl)methylideneamino]propan-1-amine
CID 126044220
1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propan-1-amine
CID 126048176
N-[(Z)-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126035891
N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126037561
4-[[2-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 126056339
N-[(Z)-[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126044979
N-[(Z)-[2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126047072
N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126043612
4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]benzoic acid
CID 126042822
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126036097

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-benzylsulfanylnaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The IUPAC name of N-[(E)-(4-benzylsulfanylnaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126055356) is N-[(E)-(4-benzylsulfanylnaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.
What is the SMILES notation for N-[(E)-(4-benzylsulfanylnaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The canonical SMILES for N-[(E)-(4-benzylsulfanylnaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1ccc(SCc2ccccc2)c2ccccc12.
What is the InChIKey of N-[(E)-(4-benzylsulfanylnaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The InChIKey is XTHWFGLYOITSJB-XKJRVUDJSA-N. The full InChI is InChI=1S/C21H15F7N2S/c22-19(23,20(24,25)26)21(27,28)30-29-12-15-10-11-18(17-9-5-4-8-16(15)17)31-13-14-6-2-1-3-7-14/h1-12,30H,13H2/b29-12+.
What are the key properties of N-[(E)-(4-benzylsulfanylnaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
N-[(E)-(4-benzylsulfanylnaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 460.42 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-benzylsulfanylnaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126055356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).