N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline

C21H17Cl3FNO2 — CID 66540399

IUPACN-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline
SMILESCOc1cc(CNc2ccc(F)cc2)c(Cl)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C21H17Cl3FNO2/c1-27-20-9-13(11-26-15-7-5-14(25)6-8-15)19(24)10-21(20)28-12-16-17(22)3-2-4-18(16)23/h2-10,26H,11-12H2,1H3
InChIKeyRMRLNFNCGUGAPM-UHFFFAOYSA-N
MW440.73 g/mol
LogP6.99
Rot. Bonds7

About N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline

N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline (PubChem CID 66540399) has the molecular formula C21H17Cl3FNO2 and a molecular weight of 440.73 g/mol. Its IUPAC name is N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline
PubChem CID66540399
Molecular FormulaC21H17Cl3FNO2
Molecular Weight440.73 g/mol
Exact Mass439.03
IUPAC NameN-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline
SMILESCOc1cc(CNc2ccc(F)cc2)c(Cl)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C21H17Cl3FNO2/c1-27-20-9-13(11-26-15-7-5-14(25)6-8-15)19(24)10-21(20)28-12-16-17(22)3-2-4-18(16)23/h2-10,26H,11-12H2,1H3
InChIKeyRMRLNFNCGUGAPM-UHFFFAOYSA-N
XLogP6.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.73
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline
CID 66540309
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline
CID 66540256
N-[4-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]acetamide
CID 66540435
2,6-dichloro-4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
CID 66540222
4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66540824
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline
CID 66542887
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline
CID 66542323
4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 66539636
N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 66542257
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline
CID 66542973
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,4-dimethylaniline
CID 66540889
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540113

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline?
The IUPAC name of N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline (CID 66540399) is N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline.
What is the SMILES notation for N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline?
The canonical SMILES for N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline is COc1cc(CNc2ccc(F)cc2)c(Cl)cc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline?
The InChIKey is RMRLNFNCGUGAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3FNO2/c1-27-20-9-13(11-26-15-7-5-14(25)6-8-15)19(24)10-21(20)28-12-16-17(22)3-2-4-18(16)23/h2-10,26H,11-12H2,1H3.
What are the key properties of N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline?
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline has a molecular weight of 440.73 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline is sourced from PubChem (CID 66540399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).