N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-chloroaniline

C22H20BrClFNO2 — CID 126181103

IUPACN-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-chloroaniline
SMILESCCOc1cc(CNc2ccccc2Cl)cc(Br)c1OCc1cccc(F)c1
InChIInChI=1S/C22H20BrClFNO2/c1-2-27-21-12-16(13-26-20-9-4-3-8-19(20)24)11-18(23)22(21)28-14-15-6-5-7-17(25)10-15/h3-12,26H,2,13-14H2,1H3
InChIKeyVTVBKFNFRJVZKT-UHFFFAOYSA-N
MW464.76 g/mol
LogP6.83
Rot. Bonds8

About N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-chloroaniline

N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-chloroaniline (PubChem CID 126181103) has the molecular formula C22H20BrClFNO2 and a molecular weight of 464.76 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-chloroaniline.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-chloroaniline
PubChem CID126181103
Molecular FormulaC22H20BrClFNO2
Molecular Weight464.76 g/mol
Exact Mass463.03
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-chloroaniline
SMILESCCOc1cc(CNc2ccccc2Cl)cc(Br)c1OCc1cccc(F)c1
InChIInChI=1S/C22H20BrClFNO2/c1-2-27-21-12-16(13-26-20-9-4-3-8-19(20)24)11-18(23)22(21)28-14-15-6-5-7-17(25)10-15/h3-12,26H,2,13-14H2,1H3
InChIKeyVTVBKFNFRJVZKT-UHFFFAOYSA-N
XLogP6.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.76
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 126121149
N-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126125349
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dimethylaniline
CID 126123665
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline
CID 126128844
2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-fluoroaniline
CID 43773972
N-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline
CID 126121041
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17295891
N-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine
CID 70790014
5-chloro-2-ethoxy-N-[(3-fluorophenyl)methyl]aniline
CID 54865430
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718484
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline
CID 126124145
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17289549

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-chloroaniline?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-chloroaniline (CID 126181103) is N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-chloroaniline.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-chloroaniline?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-chloroaniline is CCOc1cc(CNc2ccccc2Cl)cc(Br)c1OCc1cccc(F)c1.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-chloroaniline?
The InChIKey is VTVBKFNFRJVZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClFNO2/c1-2-27-21-12-16(13-26-20-9-4-3-8-19(20)24)11-18(23)22(21)28-14-15-6-5-7-17(25)10-15/h3-12,26H,2,13-14H2,1H3.
What are the key properties of N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-chloroaniline?
N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-chloroaniline has a molecular weight of 464.76 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-chloroaniline is sourced from PubChem (CID 126181103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).