N-[(3-bromo-4-fluorophenyl)methyl]-2-propoxyaniline

C16H17BrFNO — CID 43682303

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-2-propoxyaniline
SMILESCCCOc1ccccc1NCc1ccc(F)c(Br)c1
InChIInChI=1S/C16H17BrFNO/c1-2-9-20-16-6-4-3-5-15(16)19-11-12-7-8-14(18)13(17)10-12/h3-8,10,19H,2,9,11H2,1H3
InChIKeyYGJKKVLEEGFVLN-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.99
Rot. Bonds6

About N-[(3-bromo-4-fluorophenyl)methyl]-2-propoxyaniline

N-[(3-bromo-4-fluorophenyl)methyl]-2-propoxyaniline (PubChem CID 43682303) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-2-propoxyaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-2-propoxyaniline
PubChem CID43682303
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-2-propoxyaniline
SMILESCCCOc1ccccc1NCc1ccc(F)c(Br)c1
InChIInChI=1S/C16H17BrFNO/c1-2-9-20-16-6-4-3-5-15(16)19-11-12-7-8-14(18)13(17)10-12/h3-8,10,19H,2,9,11H2,1H3
InChIKeyYGJKKVLEEGFVLN-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-[(5-bromo-2-fluorophenyl)methyl]-2-propoxyaniline
CID 43682226
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-propoxyaniline
CID 43780690
3-[(2-propoxyanilino)methyl]phenol
CID 43682286
2-[2-[(3-bromo-4-fluorophenyl)methylamino]phenyl]-N-methylacetamide
CID 43692242
N-[(3-bromo-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 29222747
2-(2-ethoxyethoxy)-N-[(4-propoxyphenyl)methyl]aniline
CID 54801709
4-[(5-chloro-2-propoxyanilino)methyl]-2-fluorophenol
CID 107685652
2-(3-phenylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline
CID 54801278
2-fluoro-N-[(2-propoxyphenyl)methyl]aniline
CID 39360343
2-butoxy-N-[(3-butoxyphenyl)methyl]aniline
CID 54801697
2-fluoro-N-[(3-propoxyphenyl)methyl]aniline
CID 39360348
4-[(2-propoxyanilino)methyl]benzene-1,3-diol
CID 43682277

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2-propoxyaniline?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2-propoxyaniline (CID 43682303) is N-[(3-bromo-4-fluorophenyl)methyl]-2-propoxyaniline.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-2-propoxyaniline?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-2-propoxyaniline is CCCOc1ccccc1NCc1ccc(F)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-2-propoxyaniline?
The InChIKey is YGJKKVLEEGFVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-2-9-20-16-6-4-3-5-15(16)19-11-12-7-8-14(18)13(17)10-12/h3-8,10,19H,2,9,11H2,1H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-2-propoxyaniline?
N-[(3-bromo-4-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-[(3-bromo-4-fluorophenyl)methyl]-2-propoxyaniline is sourced from PubChem (CID 43682303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).