N-[[4-(4-bromo-3-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine

C16H16BrF2NO — CID 65200944

IUPACN-[[4-(4-bromo-3-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Oc2ccc(Br)c(F)c2)c(F)c1
InChIInChI=1S/C16H16BrF2NO/c1-10(2)20-9-11-3-6-16(15(19)7-11)21-12-4-5-13(17)14(18)8-12/h3-8,10,20H,9H2,1-2H3
InChIKeyMKMKQQDJAOXWIY-UHFFFAOYSA-N
MW356.21 g/mol
LogP5.02
Rot. Bonds5

About N-[[4-(4-bromo-3-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine

N-[[4-(4-bromo-3-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine (PubChem CID 65200944) has the molecular formula C16H16BrF2NO and a molecular weight of 356.21 g/mol. Its IUPAC name is N-[[4-(4-bromo-3-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(4-bromo-3-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine
PubChem CID65200944
Molecular FormulaC16H16BrF2NO
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC NameN-[[4-(4-bromo-3-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Oc2ccc(Br)c(F)c2)c(F)c1
InChIInChI=1S/C16H16BrF2NO/c1-10(2)20-9-11-3-6-16(15(19)7-11)21-12-4-5-13(17)14(18)8-12/h3-8,10,20H,9H2,1-2H3
InChIKeyMKMKQQDJAOXWIY-UHFFFAOYSA-N
XLogP5.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.21
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-fluoro-4-(4-iodophenoxy)phenyl]methyl]propan-2-amine
CID 43283656
N-[[4-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 43283633
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-[[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-[[3-(3-bromo-4-fluorophenoxy)-4-methylphenyl]methyl]propan-2-amine
CID 105407504
[4-(4-bromo-3-fluorophenoxy)-3-fluorophenyl]methanol
CID 65201220
N-[[3-chloro-4-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine
CID 107169860
N-[[4-(2,4-difluorophenoxy)-3-methylphenyl]methyl]propan-2-amine
CID 63552724
(2R)-N-[(4-bromo-3-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 97357883
1-bromo-4-[4-(bromomethyl)-2-fluorophenoxy]-2-methylbenzene
CID 107089080

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromo-3-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(4-bromo-3-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine (CID 65200944) is N-[[4-(4-bromo-3-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(4-bromo-3-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(4-bromo-3-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine is CC(C)NCc1ccc(Oc2ccc(Br)c(F)c2)c(F)c1.
What is the InChIKey of N-[[4-(4-bromo-3-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine?
The InChIKey is MKMKQQDJAOXWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO/c1-10(2)20-9-11-3-6-16(15(19)7-11)21-12-4-5-13(17)14(18)8-12/h3-8,10,20H,9H2,1-2H3.
What are the key properties of N-[[4-(4-bromo-3-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine?
N-[[4-(4-bromo-3-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine has a molecular weight of 356.21 g/mol, XLogP of 5.02, 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-3-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine is sourced from PubChem (CID 65200944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).