N-[3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine

C18H16F3NO — CID 173159068

IUPACN-[3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine
SMILESCC1(C)CC(=NO)c2ccc(-c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C18H16F3NO/c1-17(2)10-16(22-23)14-7-6-12(9-15(14)17)11-4-3-5-13(8-11)18(19,20)21/h3-9,23H,10H2,1-2H3
InChIKeyGUVWLKZGMJJARU-UHFFFAOYSA-N
MW319.33 g/mol
LogP5.23
Rot. Bonds1

About N-[3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine

N-[3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine (PubChem CID 173159068) has the molecular formula C18H16F3NO and a molecular weight of 319.33 g/mol. Its IUPAC name is N-[3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine
PubChem CID173159068
Molecular FormulaC18H16F3NO
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC NameN-[3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine
SMILESCC1(C)CC(=NO)c2ccc(-c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C18H16F3NO/c1-17(2)10-16(22-23)14-7-6-12(9-15(14)17)11-4-3-5-13(8-11)18(19,20)21/h3-9,23H,10H2,1-2H3
InChIKeyGUVWLKZGMJJARU-UHFFFAOYSA-N
XLogP5.23
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.33
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine?
The IUPAC name of N-[3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine (CID 173159068) is N-[3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine.
What is the SMILES notation for N-[3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine?
The canonical SMILES for N-[3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine is CC1(C)CC(=NO)c2ccc(-c3cccc(C(F)(F)F)c3)cc21.
What is the InChIKey of N-[3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine?
The InChIKey is GUVWLKZGMJJARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO/c1-17(2)10-16(22-23)14-7-6-12(9-15(14)17)11-4-3-5-13(8-11)18(19,20)21/h3-9,23H,10H2,1-2H3.
What are the key properties of N-[3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine?
N-[3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine has a molecular weight of 319.33 g/mol, XLogP of 5.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine is sourced from PubChem (CID 173159068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).