3-bromo-4-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline

C17H19BrFNO — CID 104775825

IUPAC3-bromo-4-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
SMILESCCCOc1ccc(C(C)Nc2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C17H19BrFNO/c1-3-10-21-15-7-4-13(5-8-15)12(2)20-14-6-9-17(19)16(18)11-14/h4-9,11-12,20H,3,10H2,1-2H3
InChIKeyOTDQSBIHEXHUJN-UHFFFAOYSA-N
MW352.25 g/mol
LogP5.55
Rot. Bonds6

About 3-bromo-4-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline

3-bromo-4-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline (PubChem CID 104775825) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
PubChem CID104775825
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC Name3-bromo-4-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
SMILESCCCOc1ccc(C(C)Nc2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C17H19BrFNO/c1-3-10-21-15-7-4-13(5-8-15)12(2)20-14-6-9-17(19)16(18)11-14/h4-9,11-12,20H,3,10H2,1-2H3
InChIKeyOTDQSBIHEXHUJN-UHFFFAOYSA-N
XLogP5.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.25
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 65437836
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-ethoxyaniline
CID 43757906
3-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 43094821
3,4-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 43101196
2,5-difluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 43103926
3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline
CID 104775807
3-bromo-4-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 104776069
N-[1-(4-chlorophenyl)ethyl]-3-propoxyaniline
CID 43693690
3-bromo-4-fluoro-N-(4-propoxyphenyl)benzamide
CID 107952344
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-propoxyaniline
CID 43780690
4-chloro-N-[1-(4-ethoxyphenyl)ethyl]-3-fluoroaniline
CID 43721449
2,5-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 43108494

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline?
The IUPAC name of 3-bromo-4-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline (CID 104775825) is 3-bromo-4-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline is CCCOc1ccc(C(C)Nc2ccc(F)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-4-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline?
The InChIKey is OTDQSBIHEXHUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-3-10-21-15-7-4-13(5-8-15)12(2)20-14-6-9-17(19)16(18)11-14/h4-9,11-12,20H,3,10H2,1-2H3.
What are the key properties of 3-bromo-4-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline?
3-bromo-4-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline has a molecular weight of 352.25 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline is sourced from PubChem (CID 104775825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).