3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline

C21H18Cl2FNO2 — CID 5190923

IUPAC3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
SMILESCOc1cc(CNc2cccc(Cl)c2)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C21H18Cl2FNO2/c1-26-20-10-14(12-25-17-7-4-6-16(22)11-17)9-18(23)21(20)27-13-15-5-2-3-8-19(15)24/h2-11,25H,12-13H2,1H3
InChIKeyOJEVPZJPYLCLQI-UHFFFAOYSA-N
MW406.28 g/mol
LogP6.33
Rot. Bonds7

About 3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline

3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline (PubChem CID 5190923) has the molecular formula C21H18Cl2FNO2 and a molecular weight of 406.28 g/mol. Its IUPAC name is 3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
PubChem CID5190923
Molecular FormulaC21H18Cl2FNO2
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC Name3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
SMILESCOc1cc(CNc2cccc(Cl)c2)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C21H18Cl2FNO2/c1-26-20-10-14(12-25-17-7-4-6-16(22)11-17)9-18(23)21(20)27-13-15-5-2-3-8-19(15)24/h2-11,25H,12-13H2,1H3
InChIKeyOJEVPZJPYLCLQI-UHFFFAOYSA-N
XLogP6.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.28
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]aniline
CID 126183393
3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
CID 126374039
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288950
3,4-dichloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126204732
3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126374154
N-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline;hydrochloride
CID 163326279
3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline
CID 126121690
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291337
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289921
N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215546
N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720921
N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3,4-dimethylaniline
CID 126122097

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline?
The IUPAC name of 3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline (CID 5190923) is 3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline.
What is the SMILES notation for 3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline?
The canonical SMILES for 3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline is COc1cc(CNc2cccc(Cl)c2)cc(Cl)c1OCc1ccccc1F.
What is the InChIKey of 3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline?
The InChIKey is OJEVPZJPYLCLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FNO2/c1-26-20-10-14(12-25-17-7-4-6-16(22)11-17)9-18(23)21(20)27-13-15-5-2-3-8-19(15)24/h2-11,25H,12-13H2,1H3.
What are the key properties of 3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline?
3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline has a molecular weight of 406.28 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline is sourced from PubChem (CID 5190923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).