N-[5-[2-(trifluoromethoxy)ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine

C13H14F3NO3 — CID 77100333

IUPACN-[5-[2-(trifluoromethoxy)ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
SMILESON=C1CCCc2c(OCCOC(F)(F)F)cccc21
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)20-8-7-19-12-6-2-3-9-10(12)4-1-5-11(9)17-18/h2-3,6,18H,1,4-5,7-8H2
InChIKeyVKSFUFVXAPRJCF-UHFFFAOYSA-N
MW289.25 g/mol
LogP3.12
Rot. Bonds4

About N-[5-[2-(trifluoromethoxy)ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine

N-[5-[2-(trifluoromethoxy)ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine (PubChem CID 77100333) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is N-[5-[2-(trifluoromethoxy)ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[5-[2-(trifluoromethoxy)ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
PubChem CID77100333
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC NameN-[5-[2-(trifluoromethoxy)ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
SMILESON=C1CCCc2c(OCCOC(F)(F)F)cccc21
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)20-8-7-19-12-6-2-3-9-10(12)4-1-5-11(9)17-18/h2-3,6,18H,1,4-5,7-8H2
InChIKeyVKSFUFVXAPRJCF-UHFFFAOYSA-N
XLogP3.12
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(trifluoromethoxy)ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine?
The IUPAC name of N-[5-[2-(trifluoromethoxy)ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine (CID 77100333) is N-[5-[2-(trifluoromethoxy)ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine.
What is the SMILES notation for N-[5-[2-(trifluoromethoxy)ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine?
The canonical SMILES for N-[5-[2-(trifluoromethoxy)ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine is ON=C1CCCc2c(OCCOC(F)(F)F)cccc21.
What is the InChIKey of N-[5-[2-(trifluoromethoxy)ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine?
The InChIKey is VKSFUFVXAPRJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c14-13(15,16)20-8-7-19-12-6-2-3-9-10(12)4-1-5-11(9)17-18/h2-3,6,18H,1,4-5,7-8H2.
What are the key properties of N-[5-[2-(trifluoromethoxy)ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine?
N-[5-[2-(trifluoromethoxy)ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine has a molecular weight of 289.25 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(trifluoromethoxy)ethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine is sourced from PubChem (CID 77100333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).