4-bromo-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline

C20H16Br2FNO — CID 126213328

IUPAC4-bromo-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
SMILESFc1ccccc1COc1ccc(CNc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C20H16Br2FNO/c21-16-6-8-17(9-7-16)24-12-14-5-10-20(18(22)11-14)25-13-15-3-1-2-4-19(15)23/h1-11,24H,12-13H2
InChIKeyPHENPNDHJWAIPN-UHFFFAOYSA-N
MW465.16 g/mol
LogP6.54
Rot. Bonds6

About 4-bromo-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline

4-bromo-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline (PubChem CID 126213328) has the molecular formula C20H16Br2FNO and a molecular weight of 465.16 g/mol. Its IUPAC name is 4-bromo-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
PubChem CID126213328
Molecular FormulaC20H16Br2FNO
Molecular Weight465.16 g/mol
Exact Mass462.96
IUPAC Name4-bromo-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
SMILESFc1ccccc1COc1ccc(CNc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C20H16Br2FNO/c21-16-6-8-17(9-7-16)24-12-14-5-10-20(18(22)11-14)25-13-15-3-1-2-4-19(15)23/h1-11,24H,12-13H2
InChIKeyPHENPNDHJWAIPN-UHFFFAOYSA-N
XLogP6.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.16
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126123621
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126126202
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline
CID 126202114
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126119858
4-bromo-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126212611
4-bromo-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126211950
2-bromo-4-chloro-1-[(2-fluorophenyl)methoxy]benzene
CID 146003855
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]aniline
CID 43229311
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126116306
N-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126128810
2-[2-bromo-4-[(4-bromoanilino)methyl]phenoxy]-N-phenylacetamide
CID 3910734
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 126183458

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline?
The IUPAC name of 4-bromo-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline (CID 126213328) is 4-bromo-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline.
What is the SMILES notation for 4-bromo-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline?
The canonical SMILES for 4-bromo-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline is Fc1ccccc1COc1ccc(CNc2ccc(Br)cc2)cc1Br.
What is the InChIKey of 4-bromo-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline?
The InChIKey is PHENPNDHJWAIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2FNO/c21-16-6-8-17(9-7-16)24-12-14-5-10-20(18(22)11-14)25-13-15-3-1-2-4-19(15)23/h1-11,24H,12-13H2.
What are the key properties of 4-bromo-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline?
4-bromo-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline has a molecular weight of 465.16 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline is sourced from PubChem (CID 126213328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).