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

C17H19BrFNO — CID 65437836

IUPAC4-bromo-3-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
SMILESCCCOc1ccc(C(C)Nc2ccc(Br)c(F)c2)cc1
InChIInChI=1S/C17H19BrFNO/c1-3-10-21-15-7-4-13(5-8-15)12(2)20-14-6-9-16(18)17(19)11-14/h4-9,11-12,20H,3,10H2,1-2H3
InChIKeyJONPUPAAKAJFLH-UHFFFAOYSA-N
MW352.25 g/mol
LogP5.55
Rot. Bonds6

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

4-bromo-3-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline (PubChem CID 65437836) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
PubChem CID65437836
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC Name4-bromo-3-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
SMILESCCCOc1ccc(C(C)Nc2ccc(Br)c(F)c2)cc1
InChIInChI=1S/C17H19BrFNO/c1-3-10-21-15-7-4-13(5-8-15)12(2)20-14-6-9-16(18)17(19)11-14/h4-9,11-12,20H,3,10H2,1-2H3
InChIKeyJONPUPAAKAJFLH-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

3-bromo-4-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 104775825
3-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 43094821
3,4-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 43101196
4-chloro-N-[1-(4-ethoxyphenyl)ethyl]-3-fluoroaniline
CID 43721449
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-ethoxyaniline
CID 43757906
2,5-difluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 43103926
N-[1-(4-chlorophenyl)ethyl]-3-propoxyaniline
CID 43693690
3-bromo-2-methyl-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 107630254
4-N-[1-(4-fluorophenyl)ethyl]-2-propoxybenzene-1,4-diamine
CID 63676849
N-[1-(4-bromothiophen-2-yl)ethyl]-4-propoxyaniline
CID 107354355
2,5-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 43108494
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-4-methylaniline
CID 43100863

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline?
The IUPAC name of 4-bromo-3-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline (CID 65437836) is 4-bromo-3-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline.
What is the SMILES notation for 4-bromo-3-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline?
The canonical SMILES for 4-bromo-3-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline is CCCOc1ccc(C(C)Nc2ccc(Br)c(F)c2)cc1.
What is the InChIKey of 4-bromo-3-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline?
The InChIKey is JONPUPAAKAJFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-3-10-21-15-7-4-13(5-8-15)12(2)20-14-6-9-16(18)17(19)11-14/h4-9,11-12,20H,3,10H2,1-2H3.
What are the key properties of 4-bromo-3-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline?
4-bromo-3-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 4-bromo-3-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline is sourced from PubChem (CID 65437836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).