N-[[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]hydroxylamine

C15H14F3NO2 — CID 154244905

IUPACN-[[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]hydroxylamine
SMILESCOC1(C(F)(F)F)C=CC(C(=NO)c2ccccc2)=CC1
InChIInChI=1S/C15H14F3NO2/c1-21-14(15(16,17)18)9-7-12(8-10-14)13(19-20)11-5-3-2-4-6-11/h2-9,20H,10H2,1H3
InChIKeyASZOFQWGQRTKBU-UHFFFAOYSA-N
MW297.28 g/mol
LogP3.70
Rot. Bonds3

About N-[[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]hydroxylamine

N-[[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]hydroxylamine (PubChem CID 154244905) has the molecular formula C15H14F3NO2 and a molecular weight of 297.28 g/mol. Its IUPAC name is N-[[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]hydroxylamine
PubChem CID154244905
Molecular FormulaC15H14F3NO2
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC NameN-[[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]hydroxylamine
SMILESCOC1(C(F)(F)F)C=CC(C(=NO)c2ccccc2)=CC1
InChIInChI=1S/C15H14F3NO2/c1-21-14(15(16,17)18)9-7-12(8-10-14)13(19-20)11-5-3-2-4-6-11/h2-9,20H,10H2,1H3
InChIKeyASZOFQWGQRTKBU-UHFFFAOYSA-N
XLogP3.70
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]hydroxylamine?
The IUPAC name of N-[[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]hydroxylamine (CID 154244905) is N-[[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]hydroxylamine.
What is the SMILES notation for N-[[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]hydroxylamine?
The canonical SMILES for N-[[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]hydroxylamine is COC1(C(F)(F)F)C=CC(C(=NO)c2ccccc2)=CC1.
What is the InChIKey of N-[[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]hydroxylamine?
The InChIKey is ASZOFQWGQRTKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO2/c1-21-14(15(16,17)18)9-7-12(8-10-14)13(19-20)11-5-3-2-4-6-11/h2-9,20H,10H2,1H3.
What are the key properties of N-[[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]hydroxylamine?
N-[[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]hydroxylamine has a molecular weight of 297.28 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]hydroxylamine is sourced from PubChem (CID 154244905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).