N-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline;hydrochloride

C21H19Cl3FNO2 — CID 163326279

IUPACN-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline;hydrochloride
SMILESCOc1ccc(NCc2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)cc1.Cl
InChIInChI=1S/C21H18Cl2FNO2.ClH/c1-26-17-8-6-16(7-9-17)25-12-14-10-18(22)21(19(23)11-14)27-13-15-4-2-3-5-20(15)24;/h2-11,25H,12-13H2,1H3;1H
InChIKeyDWGKPECKAXBDAR-UHFFFAOYSA-N
MW442.75 g/mol
LogP6.75
Rot. Bonds7

About N-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline;hydrochloride

N-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline;hydrochloride (PubChem CID 163326279) has the molecular formula C21H19Cl3FNO2 and a molecular weight of 442.75 g/mol. Its IUPAC name is N-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline;hydrochloride.

Molecular Properties

Compound NameN-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline;hydrochloride
PubChem CID163326279
Molecular FormulaC21H19Cl3FNO2
Molecular Weight442.75 g/mol
Exact Mass441.05
IUPAC NameN-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline;hydrochloride
SMILESCOc1ccc(NCc2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)cc1.Cl
InChIInChI=1S/C21H18Cl2FNO2.ClH/c1-26-17-8-6-16(7-9-17)25-12-14-10-18(22)21(19(23)11-14)27-13-15-4-2-3-5-20(15)24;/h2-11,25H,12-13H2,1H3;1H
InChIKeyDWGKPECKAXBDAR-UHFFFAOYSA-N
XLogP6.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.75
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126127256
3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5190923
4-chloro-N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]aniline
CID 126183393
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288950
N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-ethoxyaniline
CID 126116410
3,4-dichloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126204732
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126121410
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126119858
N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126116346
3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline
CID 126121690
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline
CID 126202114
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291337

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline;hydrochloride?
The IUPAC name of N-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline;hydrochloride (CID 163326279) is N-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline;hydrochloride.
What is the SMILES notation for N-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline;hydrochloride?
The canonical SMILES for N-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline;hydrochloride is COc1ccc(NCc2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)cc1.Cl.
What is the InChIKey of N-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline;hydrochloride?
The InChIKey is DWGKPECKAXBDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FNO2.ClH/c1-26-17-8-6-16(7-9-17)25-12-14-10-18(22)21(19(23)11-14)27-13-15-4-2-3-5-20(15)24;/h2-11,25H,12-13H2,1H3;1H.
What are the key properties of N-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline;hydrochloride?
N-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline;hydrochloride has a molecular weight of 442.75 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline;hydrochloride is sourced from PubChem (CID 163326279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).