2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-6-fluoroaniline

C16H16Br2FNO — CID 107597890

IUPAC2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-6-fluoroaniline
SMILESCCCOc1ccc(Br)cc1CNc1c(F)cccc1Br
InChIInChI=1S/C16H16Br2FNO/c1-2-8-21-15-7-6-12(17)9-11(15)10-20-16-13(18)4-3-5-14(16)19/h3-7,9,20H,2,8,10H2,1H3
InChIKeyZAFYIGREJWAONN-UHFFFAOYSA-N
MW417.12 g/mol
LogP5.75
Rot. Bonds6

About 2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-6-fluoroaniline

2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-6-fluoroaniline (PubChem CID 107597890) has the molecular formula C16H16Br2FNO and a molecular weight of 417.12 g/mol. Its IUPAC name is 2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-6-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-6-fluoroaniline
PubChem CID107597890
Molecular FormulaC16H16Br2FNO
Molecular Weight417.12 g/mol
Exact Mass414.96
IUPAC Name2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-6-fluoroaniline
SMILESCCCOc1ccc(Br)cc1CNc1c(F)cccc1Br
InChIInChI=1S/C16H16Br2FNO/c1-2-8-21-15-7-6-12(17)9-11(15)10-20-16-13(18)4-3-5-14(16)19/h3-7,9,20H,2,8,10H2,1H3
InChIKeyZAFYIGREJWAONN-UHFFFAOYSA-N
XLogP5.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.12
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-propoxyphenyl)methyl]-2,6-dichloroaniline
CID 65468190
4-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-2-fluoroaniline
CID 43759707
2-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-6-fluoroaniline
CID 107598279
N-[(5-bromo-2-propoxyphenyl)methyl]-2-chloro-6-methylaniline
CID 66253441
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-5-fluoroaniline
CID 107632583
2-bromo-N-[(2-ethoxyphenyl)methyl]-6-fluoroaniline
CID 107598496
2-bromo-6-fluoro-N-[(2-methoxy-5-methylphenyl)methyl]aniline
CID 107597883
N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylaniline
CID 43766070
N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylaniline
CID 43765740
N-[(5-bromo-2-fluorophenyl)methyl]-2-propoxyaniline
CID 43682226
N-[(5-bromo-2-propoxyphenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 43768809
1-(5-bromo-2-propoxyphenyl)-N-methoxymethanamine
CID 82706232

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-6-fluoroaniline?
The IUPAC name of 2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-6-fluoroaniline (CID 107597890) is 2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-6-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-6-fluoroaniline?
The canonical SMILES for 2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-6-fluoroaniline is CCCOc1ccc(Br)cc1CNc1c(F)cccc1Br.
What is the InChIKey of 2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-6-fluoroaniline?
The InChIKey is ZAFYIGREJWAONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2FNO/c1-2-8-21-15-7-6-12(17)9-11(15)10-20-16-13(18)4-3-5-14(16)19/h3-7,9,20H,2,8,10H2,1H3.
What are the key properties of 2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-6-fluoroaniline?
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-6-fluoroaniline has a molecular weight of 417.12 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-6-fluoroaniline is sourced from PubChem (CID 107597890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).