(NE)-N-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine

C18H16F3NO — CID 87781731

IUPAC(NE)-N-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine
SMILESCC1(C)C/C(=N\O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C18H16F3NO/c1-17(2)10-16(22-23)14-8-5-12(9-15(14)17)11-3-6-13(7-4-11)18(19,20)21/h3-9,23H,10H2,1-2H3/b22-16+
InChIKeyYAUUMQURRCCUHE-CJLVFECKSA-N
MW319.33 g/mol
LogP5.23
Rot. Bonds1

About (NE)-N-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine

(NE)-N-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine (PubChem CID 87781731) has the molecular formula C18H16F3NO and a molecular weight of 319.33 g/mol. Its IUPAC name is (NE)-N-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine
PubChem CID87781731
Molecular FormulaC18H16F3NO
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Name(NE)-N-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine
SMILESCC1(C)C/C(=N\O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C18H16F3NO/c1-17(2)10-16(22-23)14-8-5-12(9-15(14)17)11-3-6-13(7-4-11)18(19,20)21/h3-9,23H,10H2,1-2H3/b22-16+
InChIKeyYAUUMQURRCCUHE-CJLVFECKSA-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'}

Analyze (NE)-N-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine (CID 87781731) is (NE)-N-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine is CC1(C)C/C(=N\O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc21.
What is the InChIKey of (NE)-N-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine?
The InChIKey is YAUUMQURRCCUHE-CJLVFECKSA-N. The full InChI is InChI=1S/C18H16F3NO/c1-17(2)10-16(22-23)14-8-5-12(9-15(14)17)11-3-6-13(7-4-11)18(19,20)21/h3-9,23H,10H2,1-2H3/b22-16+.
What are the key properties of (NE)-N-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine?
(NE)-N-[3,3-dimethyl-5-[4-(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 (NE)-N-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-inden-1-ylidene]hydroxylamine is sourced from PubChem (CID 87781731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).