N-[(5-bromo-2-fluorophenyl)methyl]-2-propoxyaniline

C16H17BrFNO — CID 43682226

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-2-propoxyaniline
SMILESCCCOc1ccccc1NCc1cc(Br)ccc1F
InChIInChI=1S/C16H17BrFNO/c1-2-9-20-16-6-4-3-5-15(16)19-11-12-10-13(17)7-8-14(12)18/h3-8,10,19H,2,9,11H2,1H3
InChIKeyXYDQESHELOSTFC-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.99
Rot. Bonds6

About N-[(5-bromo-2-fluorophenyl)methyl]-2-propoxyaniline

N-[(5-bromo-2-fluorophenyl)methyl]-2-propoxyaniline (PubChem CID 43682226) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-2-propoxyaniline.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-2-propoxyaniline
PubChem CID43682226
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-2-propoxyaniline
SMILESCCCOc1ccccc1NCc1cc(Br)ccc1F
InChIInChI=1S/C16H17BrFNO/c1-2-9-20-16-6-4-3-5-15(16)19-11-12-10-13(17)7-8-14(12)18/h3-8,10,19H,2,9,11H2,1H3
InChIKeyXYDQESHELOSTFC-UHFFFAOYSA-N
XLogP4.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-2-propoxyaniline
CID 43682303
4-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-2-fluoroaniline
CID 43759707
N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylaniline
CID 43766070
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-5-fluoroaniline
CID 107632583
N-[(2-fluorophenyl)methyl]-2-pentoxyaniline
CID 83961637
2-fluoro-N-[(2-propoxyphenyl)methyl]aniline
CID 39360343
N-[(5-bromo-2-fluorophenyl)methyl]-4-fluoro-2-methoxyaniline
CID 60960603
4-[(2-propoxyanilino)methyl]benzene-1,3-diol
CID 43682277
N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethoxyaniline
CID 43088137
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-6-fluoroaniline
CID 107597890
2,4-dibromo-N-[(5-bromo-2-fluorophenyl)methyl]aniline
CID 43683047
4-fluoro-1-N-[(2-fluorophenyl)methyl]-5-propoxybenzene-1,2-diamine
CID 63592209

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-propoxyaniline?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-propoxyaniline (CID 43682226) is N-[(5-bromo-2-fluorophenyl)methyl]-2-propoxyaniline.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-2-propoxyaniline?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-2-propoxyaniline is CCCOc1ccccc1NCc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-2-propoxyaniline?
The InChIKey is XYDQESHELOSTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-2-9-20-16-6-4-3-5-15(16)19-11-12-10-13(17)7-8-14(12)18/h3-8,10,19H,2,9,11H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-2-propoxyaniline?
N-[(5-bromo-2-fluorophenyl)methyl]-2-propoxyaniline has a molecular weight of 338.22 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-2-propoxyaniline is sourced from PubChem (CID 43682226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).