3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline

C22H21ClFNO2 — CID 126115607

IUPAC3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline
SMILESCOc1cc(CNc2ccc(C)c(Cl)c2)ccc1OCc1cccc(F)c1
InChIInChI=1S/C22H21ClFNO2/c1-15-6-8-19(12-20(15)23)25-13-16-7-9-21(22(11-16)26-2)27-14-17-4-3-5-18(24)10-17/h3-12,25H,13-14H2,1-2H3
InChIKeyAYFQTQYKQTVRAO-UHFFFAOYSA-N
MW385.87 g/mol
LogP5.99
Rot. Bonds7

About 3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline

3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline (PubChem CID 126115607) has the molecular formula C22H21ClFNO2 and a molecular weight of 385.87 g/mol. Its IUPAC name is 3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline
PubChem CID126115607
Molecular FormulaC22H21ClFNO2
Molecular Weight385.87 g/mol
Exact Mass385.12
IUPAC Name3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline
SMILESCOc1cc(CNc2ccc(C)c(Cl)c2)ccc1OCc1cccc(F)c1
InChIInChI=1S/C22H21ClFNO2/c1-15-6-8-19(12-20(15)23)25-13-16-7-9-21(22(11-16)26-2)27-14-17-4-3-5-18(24)10-17/h3-12,25H,13-14H2,1-2H3
InChIKeyAYFQTQYKQTVRAO-UHFFFAOYSA-N
XLogP5.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.87
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]aniline
CID 3348285
N-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 126119144
N-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126126042
N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 126121149
4-chloro-N-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 3875368
4-(chloromethyl)-1-[(3-fluorophenyl)methoxy]-2-methoxybenzene
CID 29053593
N-tert-butyl-2-[4-[(3-chloro-4-methylanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525764
3-chloro-4-(difluoromethoxy)-N-[(3-fluorophenyl)methyl]aniline
CID 28553815
3-fluoro-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]aniline
CID 39430250
2-chloro-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17059764
3-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 126117644
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline
CID 23792149

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline?
The IUPAC name of 3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline (CID 126115607) is 3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline.
What is the SMILES notation for 3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline?
The canonical SMILES for 3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline is COc1cc(CNc2ccc(C)c(Cl)c2)ccc1OCc1cccc(F)c1.
What is the InChIKey of 3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline?
The InChIKey is AYFQTQYKQTVRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO2/c1-15-6-8-19(12-20(15)23)25-13-16-7-9-21(22(11-16)26-2)27-14-17-4-3-5-18(24)10-17/h3-12,25H,13-14H2,1-2H3.
What are the key properties of 3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline?
3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline has a molecular weight of 385.87 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline is sourced from PubChem (CID 126115607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).