N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-propoxyaniline

C17H19BrFNO — CID 43780690

IUPACN-[1-(3-bromo-4-fluorophenyl)ethyl]-2-propoxyaniline
SMILESCCCOc1ccccc1NC(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C17H19BrFNO/c1-3-10-21-17-7-5-4-6-16(17)20-12(2)13-8-9-15(19)14(18)11-13/h4-9,11-12,20H,3,10H2,1-2H3
InChIKeyUTZRTDLADSECLY-UHFFFAOYSA-N
MW352.25 g/mol
LogP5.55
Rot. Bonds6

About N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-propoxyaniline

N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-propoxyaniline (PubChem CID 43780690) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-propoxyaniline.

Molecular Properties

Compound NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-2-propoxyaniline
PubChem CID43780690
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-2-propoxyaniline
SMILESCCCOc1ccccc1NC(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C17H19BrFNO/c1-3-10-21-17-7-5-4-6-16(17)20-12(2)13-8-9-15(19)14(18)11-13/h4-9,11-12,20H,3,10H2,1-2H3
InChIKeyUTZRTDLADSECLY-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

N-[1-(3,4-difluorophenyl)ethyl]-2-propoxyaniline
CID 43682271
N-[1-(4-chlorophenyl)ethyl]-2-propoxyaniline
CID 43682265
N-[1-(3-bromophenyl)ethyl]-2-propoxyaniline
CID 43682326
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-(ethoxymethyl)aniline
CID 43792105
(3-bromo-4-fluorophenyl)-(2-propoxyphenyl)methanol
CID 104658638
N-[(3-bromo-4-fluorophenyl)methyl]-2-propoxyaniline
CID 43682303
3-bromo-4-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 104775825
3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methylaniline
CID 107630093
5-chloro-N-[1-(3-fluorophenyl)ethyl]-2-propoxyaniline
CID 63453286
N-[1-(5-bromofuran-2-yl)ethyl]-2-propoxyaniline
CID 104652355
methyl 2-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate
CID 43774553
N-[1-(3-bromo-4-fluorophenyl)ethyl]aniline
CID 43756125

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-propoxyaniline?
The IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-propoxyaniline (CID 43780690) is N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-propoxyaniline.
What is the SMILES notation for N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-propoxyaniline?
The canonical SMILES for N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-propoxyaniline is CCCOc1ccccc1NC(C)c1ccc(F)c(Br)c1.
What is the InChIKey of N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-propoxyaniline?
The InChIKey is UTZRTDLADSECLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-3-10-21-17-7-5-4-6-16(17)20-12(2)13-8-9-15(19)14(18)11-13/h4-9,11-12,20H,3,10H2,1-2H3.
What are the key properties of N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-propoxyaniline?
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-propoxyaniline 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 N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-propoxyaniline is sourced from PubChem (CID 43780690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).