5-bromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-fluoroaniline

C15H13Br3FNO — CID 43777548

IUPAC5-bromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-fluoroaniline
SMILESCCOc1c(Br)cc(Br)cc1CNc1cc(Br)ccc1F
InChIInChI=1S/C15H13Br3FNO/c1-2-21-15-9(5-11(17)6-12(15)18)8-20-14-7-10(16)3-4-13(14)19/h3-7,20H,2,8H2,1H3
InChIKeyCOACZMOYCAPXEN-UHFFFAOYSA-N
MW481.99 g/mol
LogP6.12
Rot. Bonds5

About 5-bromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-fluoroaniline

5-bromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-fluoroaniline (PubChem CID 43777548) has the molecular formula C15H13Br3FNO and a molecular weight of 481.99 g/mol. Its IUPAC name is 5-bromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-fluoroaniline.

Molecular Properties

Compound Name5-bromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-fluoroaniline
PubChem CID43777548
Molecular FormulaC15H13Br3FNO
Molecular Weight481.99 g/mol
Exact Mass478.85
IUPAC Name5-bromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-fluoroaniline
SMILESCCOc1c(Br)cc(Br)cc1CNc1cc(Br)ccc1F
InChIInChI=1S/C15H13Br3FNO/c1-2-21-15-9(5-11(17)6-12(15)18)8-20-14-7-10(16)3-4-13(14)19/h3-7,20H,2,8H2,1H3
InChIKeyCOACZMOYCAPXEN-UHFFFAOYSA-N
XLogP6.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.99
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-chloro-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]aniline
CID 63477755
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylaniline
CID 43766092
2,6-dibromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]aniline
CID 107597573
1-(3,5-dibromo-2-ethoxyphenyl)-N-methylmethanamine
CID 4717481
5-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline
CID 43777556
5-bromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-methoxyaniline
CID 63456231
5-bromo-N-[(2-ethylphenyl)methyl]-2-fluoroaniline
CID 63423742
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3-methylsulfanylaniline
CID 43757273
2,4-dibromo-N-[(5-bromo-2-fluorophenyl)methyl]aniline
CID 43683047
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63226362
N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-ethoxyaniline
CID 63450944
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2H-tetrazol-5-amine
CID 4725454

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-fluoroaniline?
The IUPAC name of 5-bromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-fluoroaniline (CID 43777548) is 5-bromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-fluoroaniline.
What is the SMILES notation for 5-bromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-fluoroaniline?
The canonical SMILES for 5-bromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-fluoroaniline is CCOc1c(Br)cc(Br)cc1CNc1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-fluoroaniline?
The InChIKey is COACZMOYCAPXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br3FNO/c1-2-21-15-9(5-11(17)6-12(15)18)8-20-14-7-10(16)3-4-13(14)19/h3-7,20H,2,8H2,1H3.
What are the key properties of 5-bromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-fluoroaniline?
5-bromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-fluoroaniline has a molecular weight of 481.99 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-fluoroaniline is sourced from PubChem (CID 43777548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).