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

C16H13F7N2O — CID 126042047

IUPACN-[(E)-(4-ethoxynaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
SMILESCCOc1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc12
InChIInChI=1S/C16H13F7N2O/c1-2-26-13-8-7-10(11-5-3-4-6-12(11)13)9-24-25-16(22,23)14(17,18)15(19,20)21/h3-9,25H,2H2,1H3/b24-9+
InChIKeyQJZBJSMUZMMNML-PGGKNCGUSA-N
MW382.28 g/mol
LogP4.95
Rot. Bonds6

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

N-[(E)-(4-ethoxynaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126042047) has the molecular formula C16H13F7N2O and a molecular weight of 382.28 g/mol. Its IUPAC name is N-[(E)-(4-ethoxynaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

Compound NameN-[(E)-(4-ethoxynaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
PubChem CID126042047
Molecular FormulaC16H13F7N2O
Molecular Weight382.28 g/mol
Exact Mass382.09
IUPAC NameN-[(E)-(4-ethoxynaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
SMILESCCOc1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc12
InChIInChI=1S/C16H13F7N2O/c1-2-26-13-8-7-10(11-5-3-4-6-12(11)13)9-24-25-16(22,23)14(17,18)15(19,20)21/h3-9,25H,2H2,1H3/b24-9+
InChIKeyQJZBJSMUZMMNML-PGGKNCGUSA-N
XLogP4.95
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 54.95
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
N-[(E)-(4-benzylsulfanylnaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126055356
N-[(E)-(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126047866
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126048601
N-[(E)-(4-ethoxynaphthalen-1-yl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126252327
N-[(Z)-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126035891
N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126039325
1,1,2,2,3,3,3-heptafluoro-N-[(E)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]propan-1-amine
CID 126049446
4-[[2-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 126056339
N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126040621
2-[[1-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]naphthalen-2-yl]oxymethyl]benzonitrile
CID 126048508

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-ethoxynaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The IUPAC name of N-[(E)-(4-ethoxynaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126042047) is N-[(E)-(4-ethoxynaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.
What is the SMILES notation for N-[(E)-(4-ethoxynaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The canonical SMILES for N-[(E)-(4-ethoxynaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is CCOc1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc12.
What is the InChIKey of N-[(E)-(4-ethoxynaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The InChIKey is QJZBJSMUZMMNML-PGGKNCGUSA-N. The full InChI is InChI=1S/C16H13F7N2O/c1-2-26-13-8-7-10(11-5-3-4-6-12(11)13)9-24-25-16(22,23)14(17,18)15(19,20)21/h3-9,25H,2H2,1H3/b24-9+.
What are the key properties of N-[(E)-(4-ethoxynaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
N-[(E)-(4-ethoxynaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 382.28 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-ethoxynaphthalen-1-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126042047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).