N-[1-[4-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]ethylidene]hydroxylamine

C13H12FN3O2 — CID 76983367

IUPACN-[1-[4-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]ethylidene]hydroxylamine
SMILESCC(=NO)c1ccc(F)cc1OCc1ncccn1
InChIInChI=1S/C13H12FN3O2/c1-9(17-18)11-4-3-10(14)7-12(11)19-8-13-15-5-2-6-16-13/h2-7,18H,8H2,1H3
InChIKeyIKCMTDFHJRYXPL-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.39
Rot. Bonds4

About N-[1-[4-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]ethylidene]hydroxylamine

N-[1-[4-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]ethylidene]hydroxylamine (PubChem CID 76983367) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is N-[1-[4-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]ethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-[4-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]ethylidene]hydroxylamine
PubChem CID76983367
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC NameN-[1-[4-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]ethylidene]hydroxylamine
SMILESCC(=NO)c1ccc(F)cc1OCc1ncccn1
InChIInChI=1S/C13H12FN3O2/c1-9(17-18)11-4-3-10(14)7-12(11)19-8-13-15-5-2-6-16-13/h2-7,18H,8H2,1H3
InChIKeyIKCMTDFHJRYXPL-UHFFFAOYSA-N
XLogP2.39
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[1-[4-fluoro-2-(pyridin-3-ylmethoxy)phenyl]ethylidene]hydroxylamine
CID 76983455
N-[1-[4-fluoro-2-[(6-methyl-2-pyridinyl)methoxy]phenyl]ethylidene]hydroxylamine
CID 79267270
(NZ)-N-[1-[2-[(2,3-dichlorophenyl)methoxy]-4-fluorophenyl]ethylidene]hydroxylamine
CID 107306643
(NZ)-N-[1-[2-[(5-bromo-3-pyridinyl)methoxy]-4-fluorophenyl]ethylidene]hydroxylamine
CID 104797850
N-[1-[2-[(4-fluorophenyl)methoxy]-4-methylphenyl]ethylidene]hydroxylamine
CID 77003503
(NZ)-N-[1-[2-[(4-fluoro-2-methylphenyl)methoxy]-4-methylphenyl]ethylidene]hydroxylamine
CID 114346121
(NE)-N-[1-[2-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]ethylidene]hydroxylamine
CID 82003192
(NZ)-N-[1-[2-[(3-methyl-2-pyridinyl)methoxy]phenyl]ethylidene]hydroxylamine
CID 112650504
(NZ)-N-[1-[2-[(5-chloro-2-fluorophenyl)methoxy]phenyl]ethylidene]hydroxylamine
CID 103046778
(NZ)-N-[1-[2-[(2,6-difluorophenyl)methoxy]-4-methylphenyl]ethylidene]hydroxylamine
CID 114930383
N-[1-[4-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]ethylidene]hydroxylamine
CID 76983457
1-[5-fluoro-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106990921

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]ethylidene]hydroxylamine?
The IUPAC name of N-[1-[4-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]ethylidene]hydroxylamine (CID 76983367) is N-[1-[4-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]ethylidene]hydroxylamine.
What is the SMILES notation for N-[1-[4-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]ethylidene]hydroxylamine?
The canonical SMILES for N-[1-[4-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]ethylidene]hydroxylamine is CC(=NO)c1ccc(F)cc1OCc1ncccn1.
What is the InChIKey of N-[1-[4-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]ethylidene]hydroxylamine?
The InChIKey is IKCMTDFHJRYXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-9(17-18)11-4-3-10(14)7-12(11)19-8-13-15-5-2-6-16-13/h2-7,18H,8H2,1H3.
What are the key properties of N-[1-[4-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]ethylidene]hydroxylamine?
N-[1-[4-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]ethylidene]hydroxylamine has a molecular weight of 261.26 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]ethylidene]hydroxylamine is sourced from PubChem (CID 76983367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).