(NE)-N-[[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine

C16H12FNO2 — CID 138967448

IUPAC(NE)-N-[[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine
SMILESCOc1ccc(C#Cc2ccc(F)cc2/C=N/O)cc1
InChIInChI=1S/C16H12FNO2/c1-20-16-8-3-12(4-9-16)2-5-13-6-7-15(17)10-14(13)11-18-19/h3-4,6-11,19H,1H3/b18-11+
InChIKeyBIGVXSYSCAYLQP-WOJGMQOQSA-N
MW269.28 g/mol
LogP3.04
Rot. Bonds2

About (NE)-N-[[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine

(NE)-N-[[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine (PubChem CID 138967448) has the molecular formula C16H12FNO2 and a molecular weight of 269.28 g/mol. Its IUPAC name is (NE)-N-[[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine
PubChem CID138967448
Molecular FormulaC16H12FNO2
Molecular Weight269.28 g/mol
Exact Mass269.09
IUPAC Name(NE)-N-[[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine
SMILESCOc1ccc(C#Cc2ccc(F)cc2/C=N/O)cc1
InChIInChI=1S/C16H12FNO2/c1-20-16-8-3-12(4-9-16)2-5-13-6-7-15(17)10-14(13)11-18-19/h3-4,6-11,19H,1H3/b18-11+
InChIKeyBIGVXSYSCAYLQP-WOJGMQOQSA-N
XLogP3.04
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 53.04
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[[5-methoxy-2-(2-phenylethynyl)phenyl]methylidene]hydroxylamine
CID 138968112
5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzamide
CID 71615327
(NE)-N-[[4-fluoro-2-[2-(4-methylphenyl)ethynyl]phenyl]methylidene]hydroxylamine
CID 138967783
methyl 4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzoate
CID 71490434
2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857229
(NE)-N-[[3-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine
CID 15181398
5-fluoro-2-[2-(4-methylphenyl)ethynyl]benzaldehyde
CID 57333228
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
N-[(5-fluoro-2-methylphenyl)methylidene]hydroxylamine
CID 73014313
(NE)-N-[(5-fluoro-2-methylphenyl)methylidene]hydroxylamine
CID 56776472
5-fluoro-2-(2-phenylethynyl)benzaldehyde
CID 46237651
(NE)-N-[[2-(difluoromethoxy)-5-fluorophenyl]methylidene]hydroxylamine
CID 122163966

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine (CID 138967448) is (NE)-N-[[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine is COc1ccc(C#Cc2ccc(F)cc2/C=N/O)cc1.
What is the InChIKey of (NE)-N-[[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine?
The InChIKey is BIGVXSYSCAYLQP-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H12FNO2/c1-20-16-8-3-12(4-9-16)2-5-13-6-7-15(17)10-14(13)11-18-19/h3-4,6-11,19H,1H3/b18-11+.
What are the key properties of (NE)-N-[[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine?
(NE)-N-[[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine has a molecular weight of 269.28 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 138967448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).