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

C16H16Br2FNO — CID 43759707

IUPAC4-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-2-fluoroaniline
SMILESCCCOc1ccc(Br)cc1CNc1ccc(Br)cc1F
InChIInChI=1S/C16H16Br2FNO/c1-2-7-21-16-6-4-12(17)8-11(16)10-20-15-5-3-13(18)9-14(15)19/h3-6,8-9,20H,2,7,10H2,1H3
InChIKeyJAIFGKOCRCMUBK-UHFFFAOYSA-N
MW417.12 g/mol
LogP5.75
Rot. Bonds6

About 4-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-2-fluoroaniline

4-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-2-fluoroaniline (PubChem CID 43759707) has the molecular formula C16H16Br2FNO and a molecular weight of 417.12 g/mol. Its IUPAC name is 4-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-2-fluoroaniline
PubChem CID43759707
Molecular FormulaC16H16Br2FNO
Molecular Weight417.12 g/mol
Exact Mass414.96
IUPAC Name4-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-2-fluoroaniline
SMILESCCCOc1ccc(Br)cc1CNc1ccc(Br)cc1F
InChIInChI=1S/C16H16Br2FNO/c1-2-7-21-16-6-4-12(17)8-11(16)10-20-15-5-3-13(18)9-14(15)19/h3-6,8-9,20H,2,7,10H2,1H3
InChIKeyJAIFGKOCRCMUBK-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-propoxyphenyl)methyl]-5-fluoroaniline
CID 107632583
N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylaniline
CID 43766070
N-[(5-bromo-2-propoxyphenyl)methyl]-4-iodo-2-methylaniline
CID 43785187
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-6-fluoroaniline
CID 107597890
N-[(5-bromo-2-fluorophenyl)methyl]-2-propoxyaniline
CID 43682226
N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylaniline
CID 43765740
1-(5-bromo-2-propoxyphenyl)-N-methoxymethanamine
CID 82706232
N-[(5-bromo-2-propoxyphenyl)methyl]-2,6-dichloroaniline
CID 65468190
N-[(5-bromo-2-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 29224737
N-[(5-bromo-2-propoxyphenyl)methyl]propan-2-amine
CID 29224796
N-[(5-bromo-2-propoxyphenyl)methyl]-3-ethynylaniline
CID 43755451
2-fluoro-N-[(2-propoxyphenyl)methyl]aniline
CID 39360343

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-2-fluoroaniline?
The IUPAC name of 4-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-2-fluoroaniline (CID 43759707) is 4-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-2-fluoroaniline.
What is the SMILES notation for 4-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-2-fluoroaniline?
The canonical SMILES for 4-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-2-fluoroaniline is CCCOc1ccc(Br)cc1CNc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-2-fluoroaniline?
The InChIKey is JAIFGKOCRCMUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2FNO/c1-2-7-21-16-6-4-12(17)8-11(16)10-20-15-5-3-13(18)9-14(15)19/h3-6,8-9,20H,2,7,10H2,1H3.
What are the key properties of 4-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-2-fluoroaniline?
4-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-2-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 4-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-2-fluoroaniline is sourced from PubChem (CID 43759707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).