[1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium

C9H12FN2O+ — CID 6347254

IUPAC[1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium
SMILESCOc1ccc(CC(N)=[NH2+])cc1F
InChIInChI=1S/C9H11FN2O/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4H,5H2,1H3,(H3,11,12)/p+1
InChIKeySHROYAJKJCXIFM-UHFFFAOYSA-O
MW183.21 g/mol
LogP-0.51
Rot. Bonds3

About [1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium

[1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium (PubChem CID 6347254) has the molecular formula C9H12FN2O+ and a molecular weight of 183.21 g/mol. Its IUPAC name is [1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium.

Molecular Properties

Compound Name[1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium
PubChem CID6347254
Molecular FormulaC9H12FN2O+
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name[1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium
SMILESCOc1ccc(CC(N)=[NH2+])cc1F
InChIInChI=1S/C9H11FN2O/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4H,5H2,1H3,(H3,11,12)/p+1
InChIKeySHROYAJKJCXIFM-UHFFFAOYSA-O
XLogP-0.51
TPSA60.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-one
CID 82282114
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 62622130
1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446280
1-(3-fluoro-4-methoxyphenyl)-3-hydroxybutan-2-one
CID 103451541
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9269129
1-[1-(aminomethyl)cyclopropyl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 116601105
1-(3-fluoro-4-methoxyphenyl)-4-methoxybutan-2-one
CID 62620066
1-(4-chloro-2,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 114966239
3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one
CID 116553429
1-(3,5-dimethylphenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 114966135
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 86777077
2-(3-fluoro-4-methoxyphenyl)acetaldehyde
CID 62796139

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium?
The IUPAC name of [1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium (CID 6347254) is [1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium.
What is the SMILES notation for [1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium?
The canonical SMILES for [1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium is COc1ccc(CC(N)=[NH2+])cc1F.
What is the InChIKey of [1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium?
The InChIKey is SHROYAJKJCXIFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11FN2O/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4H,5H2,1H3,(H3,11,12)/p+1.
What are the key properties of [1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium?
[1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium has a molecular weight of 183.21 g/mol, XLogP of -0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium is sourced from PubChem (CID 6347254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).