N-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline

C21H18BrClFNO — CID 126119144

IUPACN-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
SMILESCc1ccc(NCc2cc(Br)ccc2OCc2cccc(F)c2)cc1Cl
InChIInChI=1S/C21H18BrClFNO/c1-14-5-7-19(11-20(14)23)25-12-16-10-17(22)6-8-21(16)26-13-15-3-2-4-18(24)9-15/h2-11,25H,12-13H2,1H3
InChIKeyDFUGJDMOLNNNNG-UHFFFAOYSA-N
MW434.74 g/mol
LogP6.74
Rot. Bonds6

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

N-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline (PubChem CID 126119144) has the molecular formula C21H18BrClFNO and a molecular weight of 434.74 g/mol. Its IUPAC name is N-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline.

Molecular Properties

Compound NameN-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
PubChem CID126119144
Molecular FormulaC21H18BrClFNO
Molecular Weight434.74 g/mol
Exact Mass433.02
IUPAC NameN-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
SMILESCc1ccc(NCc2cc(Br)ccc2OCc2cccc(F)c2)cc1Cl
InChIInChI=1S/C21H18BrClFNO/c1-14-5-7-19(11-20(14)23)25-12-16-10-17(22)6-8-21(16)26-13-15-3-2-4-18(24)9-15/h2-11,25H,12-13H2,1H3
InChIKeyDFUGJDMOLNNNNG-UHFFFAOYSA-N
XLogP6.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.74
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline
CID 126115607
N-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-chloro-4-methylaniline
CID 126128463
N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 126121149
4-bromo-2-[(3-fluorophenyl)methoxy]-1-methylbenzene
CID 107284187
N-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126127818
N-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126116313
4-bromo-N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline
CID 126212525
N-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126126042
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(3-fluorophenyl)methoxy]aniline
CID 168584076
4-chloro-N-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 3875368
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-chloroaniline
CID 126187569
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]acetamide
CID 33064316

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline?
The IUPAC name of N-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline (CID 126119144) is N-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline.
What is the SMILES notation for N-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline?
The canonical SMILES for N-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline is Cc1ccc(NCc2cc(Br)ccc2OCc2cccc(F)c2)cc1Cl.
What is the InChIKey of N-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline?
The InChIKey is DFUGJDMOLNNNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClFNO/c1-14-5-7-19(11-20(14)23)25-12-16-10-17(22)6-8-21(16)26-13-15-3-2-4-18(24)9-15/h2-11,25H,12-13H2,1H3.
What are the key properties of N-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline?
N-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline has a molecular weight of 434.74 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline is sourced from PubChem (CID 126119144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).