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

C16H10F10N2S — CID 126048643

IUPAC1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-yl]methylideneamino]propan-1-amine
SMILESFC(F)(F)CSc1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc12
InChIInChI=1S/C16H10F10N2S/c17-13(18,19)8-29-12-6-5-9(10-3-1-2-4-11(10)12)7-27-28-16(25,26)14(20,21)15(22,23)24/h1-7,28H,8H2/b27-7+
InChIKeyBWBQRAGQOIDSQZ-OAHLVZFQSA-N
MW452.32 g/mol
LogP6.21
Rot. Bonds6

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

1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-yl]methylideneamino]propan-1-amine (PubChem CID 126048643) has the molecular formula C16H10F10N2S and a molecular weight of 452.32 g/mol. Its IUPAC name is 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-yl]methylideneamino]propan-1-amine.

Molecular Properties

Compound Name1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-yl]methylideneamino]propan-1-amine
PubChem CID126048643
Molecular FormulaC16H10F10N2S
Molecular Weight452.32 g/mol
Exact Mass452.04
IUPAC Name1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-yl]methylideneamino]propan-1-amine
SMILESFC(F)(F)CSc1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc12
InChIInChI=1S/C16H10F10N2S/c17-13(18,19)8-29-12-6-5-9(10-3-1-2-4-11(10)12)7-27-28-16(25,26)14(20,21)15(22,23)24/h1-7,28H,8H2/b27-7+
InChIKeyBWBQRAGQOIDSQZ-OAHLVZFQSA-N
XLogP6.21
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.32
LogP ≤ 56.21
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-prop-2-enylsulfanylnaphthalen-1-yl)methylideneamino]propan-1-amine
CID 126047665
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
1,1,2,2,3,3,3-heptafluoro-N-[(E)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]propan-1-amine
CID 126049446
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
1,1,2,2,3,3,3-heptafluoro-N-[(Z)-(3-propan-2-yloxyphenyl)methylideneamino]propan-1-amine
CID 126045816
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126052336

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-yl]methylideneamino]propan-1-amine?
The IUPAC name of 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-yl]methylideneamino]propan-1-amine (CID 126048643) is 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-yl]methylideneamino]propan-1-amine.
What is the SMILES notation for 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-yl]methylideneamino]propan-1-amine?
The canonical SMILES for 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-yl]methylideneamino]propan-1-amine is FC(F)(F)CSc1ccc(/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-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-yl]methylideneamino]propan-1-amine?
The InChIKey is BWBQRAGQOIDSQZ-OAHLVZFQSA-N. The full InChI is InChI=1S/C16H10F10N2S/c17-13(18,19)8-29-12-6-5-9(10-3-1-2-4-11(10)12)7-27-28-16(25,26)14(20,21)15(22,23)24/h1-7,28H,8H2/b27-7+.
What are the key properties of 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-yl]methylideneamino]propan-1-amine?
1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-yl]methylideneamino]propan-1-amine has a molecular weight of 452.32 g/mol, XLogP of 6.21, 6 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-(2,2,2-trifluoroethylsulfanyl)naphthalen-1-yl]methylideneamino]propan-1-amine is sourced from PubChem (CID 126048643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).