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

C16H16Br2FNO — CID 107632583

IUPAC2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-5-fluoroaniline
SMILESCCCOc1ccc(Br)cc1CNc1cc(F)ccc1Br
InChIInChI=1S/C16H16Br2FNO/c1-2-7-21-16-6-3-12(17)8-11(16)10-20-15-9-13(19)4-5-14(15)18/h3-6,8-9,20H,2,7,10H2,1H3
InChIKeyGYPWYKPXYQQBFF-UHFFFAOYSA-N
MW417.12 g/mol
LogP5.75
Rot. Bonds6

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

2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-5-fluoroaniline (PubChem CID 107632583) 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]-5-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-5-fluoroaniline
PubChem CID107632583
Molecular FormulaC16H16Br2FNO
Molecular Weight417.12 g/mol
Exact Mass414.96
IUPAC Name2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-5-fluoroaniline
SMILESCCCOc1ccc(Br)cc1CNc1cc(F)ccc1Br
InChIInChI=1S/C16H16Br2FNO/c1-2-7-21-16-6-3-12(17)8-11(16)10-20-15-9-13(19)4-5-14(15)18/h3-6,8-9,20H,2,7,10H2,1H3
InChIKeyGYPWYKPXYQQBFF-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

2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-5-fluoroaniline
CID 107633175
4-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-2-fluoroaniline
CID 43759707
N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylaniline
CID 43766070
N-[(5-bromo-2-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 29224737
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-6-fluoroaniline
CID 107597890
N-[(5-bromo-2-fluorophenyl)methyl]-2-propoxyaniline
CID 43682226
1-(5-bromo-2-propoxyphenyl)-N-methoxymethanamine
CID 82706232
N-[(5-bromo-2-propoxyphenyl)methyl]-4-iodo-2-methylaniline
CID 43785187
N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylaniline
CID 43765740
N-[(5-bromo-2-propoxyphenyl)methyl]-2,6-dichloroaniline
CID 65468190
N-[(5-bromo-2-propoxyphenyl)methyl]propan-2-amine
CID 29224796
N-[(5-bromo-2-propoxyphenyl)methyl]-2,2-diethoxyethanamine
CID 78910425

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-5-fluoroaniline?
The IUPAC name of 2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-5-fluoroaniline (CID 107632583) is 2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-5-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-5-fluoroaniline?
The canonical SMILES for 2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-5-fluoroaniline is CCCOc1ccc(Br)cc1CNc1cc(F)ccc1Br.
What is the InChIKey of 2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-5-fluoroaniline?
The InChIKey is GYPWYKPXYQQBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2FNO/c1-2-7-21-16-6-3-12(17)8-11(16)10-20-15-9-13(19)4-5-14(15)18/h3-6,8-9,20H,2,7,10H2,1H3.
What are the key properties of 2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-5-fluoroaniline?
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-5-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]-5-fluoroaniline is sourced from PubChem (CID 107632583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).