4-fluoro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline;hydrochloride

C20H18ClFN2O3 — CID 2950497

IUPAC4-fluoro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(COc2cccc(CNc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C20H17FN2O3.ClH/c21-17-6-8-18(9-7-17)22-13-16-2-1-3-20(12-16)26-14-15-4-10-19(11-5-15)23(24)25;/h1-12,22H,13-14H2;1H
InChIKeyLBTMWVSSAQPPGS-UHFFFAOYSA-N
MW388.83 g/mol
LogP5.35
Rot. Bonds7

About 4-fluoro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline;hydrochloride

4-fluoro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline;hydrochloride (PubChem CID 2950497) has the molecular formula C20H18ClFN2O3 and a molecular weight of 388.83 g/mol. Its IUPAC name is 4-fluoro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline;hydrochloride.

Molecular Properties

Compound Name4-fluoro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline;hydrochloride
PubChem CID2950497
Molecular FormulaC20H18ClFN2O3
Molecular Weight388.83 g/mol
Exact Mass388.10
IUPAC Name4-fluoro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(COc2cccc(CNc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C20H17FN2O3.ClH/c21-17-6-8-18(9-7-17)22-13-16-2-1-3-20(12-16)26-14-15-4-10-19(11-5-15)23(24)25;/h1-12,22H,13-14H2;1H
InChIKeyLBTMWVSSAQPPGS-UHFFFAOYSA-N
XLogP5.35
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.83
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-{4-[(4-nitrobenzyl)oxy]benzyl}aniline
CID 975892
N-[2-(3-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 2902105
(4-Ethoxyphenyl){2-[(3-fluorobenzyl)oxy]benzyl}amine hydrochloride
CID 2943134
1-(4-Nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol;hydrochloride
CID 44523446
1-[[3-[(3-Nitrophenyl)methoxy]phenyl]methyl]piperidine
CID 45280875
4-[[3-[(4-Nitrophenyl)methoxy]phenyl]methyl]morpholine
CID 45280882
N-{2-[(3-fluorobenzyl)oxy]benzyl}aniline
CID 893128
1-[[3-[(4-Nitrophenyl)methoxy]phenyl]methyl]pyrrolidine
CID 45280869
Cambridge id 5462222
CID 784421
4-({3-[(4-Fluorobenzyl)oxy]benzyl}amino)phenol
CID 833986
N-{2-[(2-fluorobenzyl)oxy]benzyl}-N-(4-methylphenyl)amine
CID 900390
(4-Bromophenyl){3-[(4-nitrobenzyl)oxy]benzyl}amine
CID 2200281

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline;hydrochloride?
The IUPAC name of 4-fluoro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline;hydrochloride (CID 2950497) is 4-fluoro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline;hydrochloride.
What is the SMILES notation for 4-fluoro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline;hydrochloride?
The canonical SMILES for 4-fluoro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline;hydrochloride is Cl.O=[N+]([O-])c1ccc(COc2cccc(CNc3ccc(F)cc3)c2)cc1.
What is the InChIKey of 4-fluoro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline;hydrochloride?
The InChIKey is LBTMWVSSAQPPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3.ClH/c21-17-6-8-18(9-7-17)22-13-16-2-1-3-20(12-16)26-14-15-4-10-19(11-5-15)23(24)25;/h1-12,22H,13-14H2;1H.
What are the key properties of 4-fluoro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline;hydrochloride?
4-fluoro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline;hydrochloride has a molecular weight of 388.83 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline;hydrochloride is sourced from PubChem (CID 2950497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).