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

C17H15ClFNO — CID 87781873

IUPAC(NE)-N-[5-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-inden-1-ylidene]hydroxylamine
SMILESCC1(C)C/C(=N\O)c2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C17H15ClFNO/c1-17(2)9-16(20-21)12-5-3-10(7-13(12)17)11-4-6-15(19)14(18)8-11/h3-8,21H,9H2,1-2H3/b20-16+
InChIKeyAILKAUCYNPIUTA-CAPFRKAQSA-N
MW303.76 g/mol
LogP5.01
Rot. Bonds1

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

(NE)-N-[5-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-inden-1-ylidene]hydroxylamine (PubChem CID 87781873) has the molecular formula C17H15ClFNO and a molecular weight of 303.76 g/mol. Its IUPAC name is (NE)-N-[5-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-inden-1-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[5-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-inden-1-ylidene]hydroxylamine
PubChem CID87781873
Molecular FormulaC17H15ClFNO
Molecular Weight303.76 g/mol
Exact Mass303.08
IUPAC Name(NE)-N-[5-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-inden-1-ylidene]hydroxylamine
SMILESCC1(C)C/C(=N\O)c2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C17H15ClFNO/c1-17(2)9-16(20-21)12-5-3-10(7-13(12)17)11-4-6-15(19)14(18)8-11/h3-8,21H,9H2,1-2H3/b20-16+
InChIKeyAILKAUCYNPIUTA-CAPFRKAQSA-N
XLogP5.01
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.76
LogP ≤ 55.01
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 (NE)-N-[5-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-inden-1-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[5-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-inden-1-ylidene]hydroxylamine (CID 87781873) is (NE)-N-[5-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-inden-1-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[5-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-inden-1-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[5-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-inden-1-ylidene]hydroxylamine is CC1(C)C/C(=N\O)c2ccc(-c3ccc(F)c(Cl)c3)cc21.
What is the InChIKey of (NE)-N-[5-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-inden-1-ylidene]hydroxylamine?
The InChIKey is AILKAUCYNPIUTA-CAPFRKAQSA-N. The full InChI is InChI=1S/C17H15ClFNO/c1-17(2)9-16(20-21)12-5-3-10(7-13(12)17)11-4-6-15(19)14(18)8-11/h3-8,21H,9H2,1-2H3/b20-16+.
What are the key properties of (NE)-N-[5-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-inden-1-ylidene]hydroxylamine?
(NE)-N-[5-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-inden-1-ylidene]hydroxylamine has a molecular weight of 303.76 g/mol, XLogP of 5.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[5-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-inden-1-ylidene]hydroxylamine is sourced from PubChem (CID 87781873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).