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

C17H19BrFNO — CID 43792105

IUPACN-[1-(3-bromo-4-fluorophenyl)ethyl]-2-(ethoxymethyl)aniline
SMILESCCOCc1ccccc1NC(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C17H19BrFNO/c1-3-21-11-14-6-4-5-7-17(14)20-12(2)13-8-9-16(19)15(18)10-13/h4-10,12,20H,3,11H2,1-2H3
InChIKeyDVKCSRBHMSFXLV-UHFFFAOYSA-N
MW352.25 g/mol
LogP5.30
Rot. Bonds6

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

N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-(ethoxymethyl)aniline (PubChem CID 43792105) 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-(ethoxymethyl)aniline.

Molecular Properties

Compound NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-2-(ethoxymethyl)aniline
PubChem CID43792105
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-2-(ethoxymethyl)aniline
SMILESCCOCc1ccccc1NC(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C17H19BrFNO/c1-3-21-11-14-6-4-5-7-17(14)20-12(2)13-8-9-16(19)15(18)10-13/h4-10,12,20H,3,11H2,1-2H3
InChIKeyDVKCSRBHMSFXLV-UHFFFAOYSA-N
XLogP5.30
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 ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(ethoxymethyl)-N-[1-(3-fluorophenyl)ethyl]aniline
CID 43750446
4-[1-[2-(ethoxymethyl)anilino]ethyl]phenol
CID 43750386
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-propoxyaniline
CID 43780690
3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methylaniline
CID 107630093
methyl 2-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate
CID 43774553
N-[1-(3-bromo-4-fluorophenyl)ethyl]aniline
CID 43756125
2-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-3-chloroaniline
CID 103478235
N-[1-(4-chloro-3-fluorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 83069691
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-ethoxyaniline
CID 43757906
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-chloro-2-fluoroaniline
CID 43785117
2-[1-[2-(ethoxymethyl)anilino]ethyl]benzene-1,4-diol
CID 43750383
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,4-dichloroaniline
CID 43758735

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-(ethoxymethyl)aniline?
The IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-(ethoxymethyl)aniline (CID 43792105) is N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-(ethoxymethyl)aniline.
What is the SMILES notation for N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-(ethoxymethyl)aniline?
The canonical SMILES for N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-(ethoxymethyl)aniline is CCOCc1ccccc1NC(C)c1ccc(F)c(Br)c1.
What is the InChIKey of N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-(ethoxymethyl)aniline?
The InChIKey is DVKCSRBHMSFXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-3-21-11-14-6-4-5-7-17(14)20-12(2)13-8-9-16(19)15(18)10-13/h4-10,12,20H,3,11H2,1-2H3.
What are the key properties of N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-(ethoxymethyl)aniline?
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-(ethoxymethyl)aniline has a molecular weight of 352.25 g/mol, XLogP of 5.30, 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-(ethoxymethyl)aniline is sourced from PubChem (CID 43792105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).