N-[[4-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-2-amine

C16H17BrFNO — CID 43283633

IUPACN-[[4-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Oc2ccc(Br)cc2F)cc1
InChIInChI=1S/C16H17BrFNO/c1-11(2)19-10-12-3-6-14(7-4-12)20-16-8-5-13(17)9-15(16)18/h3-9,11,19H,10H2,1-2H3
InChIKeyXOQIVBMYFDLZTE-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.88
Rot. Bonds5

About N-[[4-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-2-amine

N-[[4-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-2-amine (PubChem CID 43283633) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is N-[[4-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-2-amine
PubChem CID43283633
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC NameN-[[4-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Oc2ccc(Br)cc2F)cc1
InChIInChI=1S/C16H17BrFNO/c1-11(2)19-10-12-3-6-14(7-4-12)20-16-8-5-13(17)9-15(16)18/h3-9,11,19H,10H2,1-2H3
InChIKeyXOQIVBMYFDLZTE-UHFFFAOYSA-N
XLogP4.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(4-bromo-3-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine
CID 65200944
N-[[6-(4-bromo-2-fluorophenoxy)-3-pyridinyl]methyl]propan-2-amine
CID 62322221
N-[[3-fluoro-4-(4-iodophenoxy)phenyl]methyl]propan-2-amine
CID 43283656
N-[(3-fluoro-4-phenoxyphenyl)methyl]propan-2-amine
CID 43283192
N-[[4-(3-bromo-5-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine
CID 81315502
N-[[6-(4-bromo-2-fluorophenoxy)-5-methyl-3-pyridinyl]methyl]propan-2-amine
CID 80637433
N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 43283629
N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 63552019
[4-[5-bromo-2-[(propan-2-ylamino)methyl]phenoxy]phenyl]methanol
CID 61229341
N-[[3-fluoro-4-(3-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 43283333
N-[[4-(3-bromo-4-fluorophenoxy)-3-methylphenyl]methyl]propan-2-amine
CID 83233350
N-[[5-(5-bromo-2-fluorophenoxy)-3-pyridinyl]methyl]propan-2-amine
CID 114674391

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-2-amine (CID 43283633) is N-[[4-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(Oc2ccc(Br)cc2F)cc1.
What is the InChIKey of N-[[4-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-2-amine?
The InChIKey is XOQIVBMYFDLZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-11(2)19-10-12-3-6-14(7-4-12)20-16-8-5-13(17)9-15(16)18/h3-9,11,19H,10H2,1-2H3.
What are the key properties of N-[[4-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-2-amine?
N-[[4-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-2-amine has a molecular weight of 338.22 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 43283633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).