N-[[4-(3-bromo-5-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine

C16H16BrF2NO — CID 81315502

IUPACN-[[4-(3-bromo-5-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Oc2cc(F)cc(Br)c2)c(F)c1
InChIInChI=1S/C16H16BrF2NO/c1-10(2)20-9-11-3-4-16(15(19)5-11)21-14-7-12(17)6-13(18)8-14/h3-8,10,20H,9H2,1-2H3
InChIKeyYZDLVTJIGJRUAA-UHFFFAOYSA-N
MW356.21 g/mol
LogP5.02
Rot. Bonds5

About N-[[4-(3-bromo-5-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine

N-[[4-(3-bromo-5-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine (PubChem CID 81315502) has the molecular formula C16H16BrF2NO and a molecular weight of 356.21 g/mol. Its IUPAC name is N-[[4-(3-bromo-5-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(3-bromo-5-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine
PubChem CID81315502
Molecular FormulaC16H16BrF2NO
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC NameN-[[4-(3-bromo-5-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Oc2cc(F)cc(Br)c2)c(F)c1
InChIInChI=1S/C16H16BrF2NO/c1-10(2)20-9-11-3-4-16(15(19)5-11)21-14-7-12(17)6-13(18)8-14/h3-8,10,20H,9H2,1-2H3
InChIKeyYZDLVTJIGJRUAA-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-(3-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 43283333
N-[[4-(4-bromo-3-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine
CID 65200944
N-[[4-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 43283633
N-[[2-(3-bromo-5-fluorophenoxy)-5-chlorophenyl]methyl]propan-2-amine
CID 114857581
N-[(3-fluoro-4-phenoxyphenyl)methyl]propan-2-amine
CID 43283192
N-[[2-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]methyl]propan-2-amine
CID 114857583
N-[[3-fluoro-4-(4-iodophenoxy)phenyl]methyl]propan-2-amine
CID 43283656
1-[4-(3,5-difluorophenoxy)-3-fluorophenyl]-N-methylmethanamine
CID 55112432
1-[4-(3-bromo-5-fluorophenoxy)-3-chlorophenyl]-N-methylmethanamine
CID 81331494
N-[[4-(2,4-difluorophenoxy)-3-methylphenyl]methyl]propan-2-amine
CID 63552724
N-[[6-(3-bromo-5-fluorophenoxy)-5-methyl-3-pyridinyl]methyl]propan-2-amine
CID 81315137
N-[[4-(3-bromo-4-fluorophenoxy)-3-methylphenyl]methyl]propan-2-amine
CID 83233350

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromo-5-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(3-bromo-5-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine (CID 81315502) is N-[[4-(3-bromo-5-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(3-bromo-5-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(3-bromo-5-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine is CC(C)NCc1ccc(Oc2cc(F)cc(Br)c2)c(F)c1.
What is the InChIKey of N-[[4-(3-bromo-5-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine?
The InChIKey is YZDLVTJIGJRUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO/c1-10(2)20-9-11-3-4-16(15(19)5-11)21-14-7-12(17)6-13(18)8-14/h3-8,10,20H,9H2,1-2H3.
What are the key properties of N-[[4-(3-bromo-5-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine?
N-[[4-(3-bromo-5-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-(3-bromo-5-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine is sourced from PubChem (CID 81315502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).