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

C16H12FNO — CID 138967783

IUPAC(NE)-N-[[4-fluoro-2-[2-(4-methylphenyl)ethynyl]phenyl]methylidene]hydroxylamine
SMILESCc1ccc(C#Cc2cc(F)ccc2/C=N/O)cc1
InChIInChI=1S/C16H12FNO/c1-12-2-4-13(5-3-12)6-7-14-10-16(17)9-8-15(14)11-18-19/h2-5,8-11,19H,1H3/b18-11+
InChIKeyZAILTPPCVDSTLF-WOJGMQOQSA-N
MW253.28 g/mol
LogP3.34
Rot. Bonds1

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

(NE)-N-[[4-fluoro-2-[2-(4-methylphenyl)ethynyl]phenyl]methylidene]hydroxylamine (PubChem CID 138967783) has the molecular formula C16H12FNO and a molecular weight of 253.28 g/mol. Its IUPAC name is (NE)-N-[[4-fluoro-2-[2-(4-methylphenyl)ethynyl]phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[4-fluoro-2-[2-(4-methylphenyl)ethynyl]phenyl]methylidene]hydroxylamine
PubChem CID138967783
Molecular FormulaC16H12FNO
Molecular Weight253.28 g/mol
Exact Mass253.09
IUPAC Name(NE)-N-[[4-fluoro-2-[2-(4-methylphenyl)ethynyl]phenyl]methylidene]hydroxylamine
SMILESCc1ccc(C#Cc2cc(F)ccc2/C=N/O)cc1
InChIInChI=1S/C16H12FNO/c1-12-2-4-13(5-3-12)6-7-14-10-16(17)9-8-15(14)11-18-19/h2-5,8-11,19H,1H3/b18-11+
InChIKeyZAILTPPCVDSTLF-WOJGMQOQSA-N
XLogP3.34
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 53.34
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine
CID 138967448
5-fluoro-2-[2-(4-methylphenyl)ethynyl]benzaldehyde
CID 57333228
4-fluoro-1-[2-(4-methylphenyl)ethynyl]-2-[(E)-2-nitroethenyl]benzene
CID 72700879
(NE)-N-[(5-fluoro-2-methylphenyl)methylidene]hydroxylamine
CID 56776472
N-[(5-fluoro-2-methylphenyl)methylidene]hydroxylamine
CID 73014313
N-[(2,4-difluorophenyl)methylidene]hydroxylamine
CID 53395027
(NE)-N-[(2,4-difluorophenyl)methylidene]hydroxylamine
CID 15057456
[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]urea
CID 168533519
2-[2-(4-ethylphenyl)ethynyl]-4-fluorobenzaldehyde
CID 138968018
2-bromo-1,5-difluoro-3-[2-(4-methylphenyl)ethynyl]benzene
CID 102486045
N-[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619089
1-fluoro-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
CID 20700580

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[4-fluoro-2-[2-(4-methylphenyl)ethynyl]phenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[4-fluoro-2-[2-(4-methylphenyl)ethynyl]phenyl]methylidene]hydroxylamine (CID 138967783) is (NE)-N-[[4-fluoro-2-[2-(4-methylphenyl)ethynyl]phenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[4-fluoro-2-[2-(4-methylphenyl)ethynyl]phenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[4-fluoro-2-[2-(4-methylphenyl)ethynyl]phenyl]methylidene]hydroxylamine is Cc1ccc(C#Cc2cc(F)ccc2/C=N/O)cc1.
What is the InChIKey of (NE)-N-[[4-fluoro-2-[2-(4-methylphenyl)ethynyl]phenyl]methylidene]hydroxylamine?
The InChIKey is ZAILTPPCVDSTLF-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H12FNO/c1-12-2-4-13(5-3-12)6-7-14-10-16(17)9-8-15(14)11-18-19/h2-5,8-11,19H,1H3/b18-11+.
What are the key properties of (NE)-N-[[4-fluoro-2-[2-(4-methylphenyl)ethynyl]phenyl]methylidene]hydroxylamine?
(NE)-N-[[4-fluoro-2-[2-(4-methylphenyl)ethynyl]phenyl]methylidene]hydroxylamine has a molecular weight of 253.28 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[4-fluoro-2-[2-(4-methylphenyl)ethynyl]phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 138967783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).