[[2-fluoro-4-[(4-methoxyphenyl)methylamino]phenyl]-hydroxymethylidene]-methylazanium

C16H18FN2O2+ — CID 146771473

IUPAC[[2-fluoro-4-[(4-methoxyphenyl)methylamino]phenyl]-hydroxymethylidene]-methylazanium
SMILESC/[NH+]=C(\O)c1ccc(NCc2ccc(OC)cc2)cc1F
InChIInChI=1S/C16H17FN2O2/c1-18-16(20)14-8-5-12(9-15(14)17)19-10-11-3-6-13(21-2)7-4-11/h3-9,19H,10H2,1-2H3,(H,18,20)/p+1
InChIKeyRRSJWQTWKYYLLB-UHFFFAOYSA-O
MW289.33 g/mol
LogP1.46
Rot. Bonds5

About [[2-fluoro-4-[(4-methoxyphenyl)methylamino]phenyl]-hydroxymethylidene]-methylazanium

[[2-fluoro-4-[(4-methoxyphenyl)methylamino]phenyl]-hydroxymethylidene]-methylazanium (PubChem CID 146771473) has the molecular formula C16H18FN2O2+ and a molecular weight of 289.33 g/mol. Its IUPAC name is [[2-fluoro-4-[(4-methoxyphenyl)methylamino]phenyl]-hydroxymethylidene]-methylazanium.

Molecular Properties

Compound Name[[2-fluoro-4-[(4-methoxyphenyl)methylamino]phenyl]-hydroxymethylidene]-methylazanium
PubChem CID146771473
Molecular FormulaC16H18FN2O2+
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name[[2-fluoro-4-[(4-methoxyphenyl)methylamino]phenyl]-hydroxymethylidene]-methylazanium
SMILESC/[NH+]=C(\O)c1ccc(NCc2ccc(OC)cc2)cc1F
InChIInChI=1S/C16H17FN2O2/c1-18-16(20)14-8-5-12(9-15(14)17)19-10-11-3-6-13(21-2)7-4-11/h3-9,19H,10H2,1-2H3,(H,18,20)/p+1
InChIKeyRRSJWQTWKYYLLB-UHFFFAOYSA-O
XLogP1.46
TPSA55.46 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

3,4,5-trifluoro-N-[(4-methoxyphenyl)methyl]aniline
CID 62809233
4-amino-2-fluoro-N-methylbenzamide;2-fluoro-4-[(4-methoxyphenyl)methylamino]-N-methylbenzamide
CID 158982977
2-methoxy-5-[(4-methoxyphenyl)methylamino]phenol
CID 43743650
2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid
CID 106700567
N-[2-fluoro-5-[(4-methoxyphenyl)methylamino]phenyl]acetamide
CID 60928382
N-[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 775241
N-[(3-fluoro-4-methylphenyl)methyl]-4-methoxyaniline
CID 55245180
N-[(4-methoxyphenyl)methyl]-6-phenylmethoxynaphthalen-2-amine
CID 25139545
N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126127256
4-fluoro-N-[(6-methoxynaphthalen-2-yl)methyl]aniline
CID 29054094
3,4-difluoro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline
CID 82538570
3,4-difluoro-N-[4-[(4-methoxyphenyl)methylamino]phenyl]benzamide
CID 112982736

Frequently Asked Questions

What is the IUPAC name of [[2-fluoro-4-[(4-methoxyphenyl)methylamino]phenyl]-hydroxymethylidene]-methylazanium?
The IUPAC name of [[2-fluoro-4-[(4-methoxyphenyl)methylamino]phenyl]-hydroxymethylidene]-methylazanium (CID 146771473) is [[2-fluoro-4-[(4-methoxyphenyl)methylamino]phenyl]-hydroxymethylidene]-methylazanium.
What is the SMILES notation for [[2-fluoro-4-[(4-methoxyphenyl)methylamino]phenyl]-hydroxymethylidene]-methylazanium?
The canonical SMILES for [[2-fluoro-4-[(4-methoxyphenyl)methylamino]phenyl]-hydroxymethylidene]-methylazanium is C/[NH+]=C(\O)c1ccc(NCc2ccc(OC)cc2)cc1F.
What is the InChIKey of [[2-fluoro-4-[(4-methoxyphenyl)methylamino]phenyl]-hydroxymethylidene]-methylazanium?
The InChIKey is RRSJWQTWKYYLLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17FN2O2/c1-18-16(20)14-8-5-12(9-15(14)17)19-10-11-3-6-13(21-2)7-4-11/h3-9,19H,10H2,1-2H3,(H,18,20)/p+1.
What are the key properties of [[2-fluoro-4-[(4-methoxyphenyl)methylamino]phenyl]-hydroxymethylidene]-methylazanium?
[[2-fluoro-4-[(4-methoxyphenyl)methylamino]phenyl]-hydroxymethylidene]-methylazanium has a molecular weight of 289.33 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-fluoro-4-[(4-methoxyphenyl)methylamino]phenyl]-hydroxymethylidene]-methylazanium is sourced from PubChem (CID 146771473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).