N-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylaniline

C21H18Br2FNO — CID 126123361

IUPACN-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylaniline
SMILESCc1cccc(NCc2cc(Br)c(OCc3ccccc3F)c(Br)c2)c1
InChIInChI=1S/C21H18Br2FNO/c1-14-5-4-7-17(9-14)25-12-15-10-18(22)21(19(23)11-15)26-13-16-6-2-3-8-20(16)24/h2-11,25H,12-13H2,1H3
InChIKeyKLKWCMJNZKTLCA-UHFFFAOYSA-N
MW479.19 g/mol
LogP6.85
Rot. Bonds6

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

N-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylaniline (PubChem CID 126123361) has the molecular formula C21H18Br2FNO and a molecular weight of 479.19 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylaniline.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylaniline
PubChem CID126123361
Molecular FormulaC21H18Br2FNO
Molecular Weight479.19 g/mol
Exact Mass476.97
IUPAC NameN-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylaniline
SMILESCc1cccc(NCc2cc(Br)c(OCc3ccccc3F)c(Br)c2)c1
InChIInChI=1S/C21H18Br2FNO/c1-14-5-4-7-17(9-14)25-12-15-10-18(22)21(19(23)11-15)26-13-16-6-2-3-8-20(16)24/h2-11,25H,12-13H2,1H3
InChIKeyKLKWCMJNZKTLCA-UHFFFAOYSA-N
XLogP6.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.19
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline
CID 43755589
N-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-methylaniline
CID 126118689
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dimethylaniline
CID 126128067
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline
CID 2192356
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline
CID 126124145
N-[[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126127942
3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5190923
2-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]ethanamine
CID 107739433
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline
CID 126117467
3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
CID 126374039
3-chloro-N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]aniline
CID 3974934
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126123621

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylaniline?
The IUPAC name of N-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylaniline (CID 126123361) is N-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylaniline.
What is the SMILES notation for N-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylaniline?
The canonical SMILES for N-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylaniline is Cc1cccc(NCc2cc(Br)c(OCc3ccccc3F)c(Br)c2)c1.
What is the InChIKey of N-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylaniline?
The InChIKey is KLKWCMJNZKTLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2FNO/c1-14-5-4-7-17(9-14)25-12-15-10-18(22)21(19(23)11-15)26-13-16-6-2-3-8-20(16)24/h2-11,25H,12-13H2,1H3.
What are the key properties of N-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylaniline?
N-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylaniline has a molecular weight of 479.19 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylaniline is sourced from PubChem (CID 126123361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).