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

C16H16BrClFNO — CID 114857583

IUPACN-[[2-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Cl)cc1Oc1cc(F)cc(Br)c1
InChIInChI=1S/C16H16BrClFNO/c1-10(2)20-9-11-3-4-13(18)7-16(11)21-15-6-12(17)5-14(19)8-15/h3-8,10,20H,9H2,1-2H3
InChIKeyHSMZFSAVKMBYLW-UHFFFAOYSA-N
MW372.67 g/mol
LogP5.53
Rot. Bonds5

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

N-[[2-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]methyl]propan-2-amine (PubChem CID 114857583) has the molecular formula C16H16BrClFNO and a molecular weight of 372.67 g/mol. Its IUPAC name is N-[[2-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]methyl]propan-2-amine
PubChem CID114857583
Molecular FormulaC16H16BrClFNO
Molecular Weight372.67 g/mol
Exact Mass371.01
IUPAC NameN-[[2-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Cl)cc1Oc1cc(F)cc(Br)c1
InChIInChI=1S/C16H16BrClFNO/c1-10(2)20-9-11-3-4-13(18)7-16(11)21-15-6-12(17)5-14(19)8-15/h3-8,10,20H,9H2,1-2H3
InChIKeyHSMZFSAVKMBYLW-UHFFFAOYSA-N
XLogP5.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.67
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[2-(3-bromo-5-fluorophenoxy)-5-chlorophenyl]methyl]propan-2-amine
CID 114857581
N-[[4-chloro-2-(4-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 114855683
N-[[4-chloro-2-(3-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 114855809
N-[[2-[(5-bromo-3-pyridinyl)oxy]-4-chlorophenyl]methyl]propan-2-amine
CID 114857427
N-[[4-(3-bromo-5-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine
CID 81315502
N-[[5-chloro-2-(4-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 114855675
N-[[2-[(3-bromo-5-fluorophenoxy)methyl]phenyl]methyl]propan-2-amine
CID 81314653
N-[[2-(3,5-dichlorophenoxy)-5-fluorophenyl]methyl]propan-2-amine
CID 43622055
2-[2-(3-bromo-5-fluorophenoxy)-5-chlorophenyl]ethanamine
CID 114863369
N-[[5-chloro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine
CID 107169862
2-[4-bromo-2-(3-bromo-5-fluorophenoxy)phenyl]ethanamine
CID 81325869
1-[2-(3-bromo-5-fluorophenoxy)-6-fluorophenyl]-N-ethylethanamine
CID 81314227

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]methyl]propan-2-amine (CID 114857583) is N-[[2-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]methyl]propan-2-amine is CC(C)NCc1ccc(Cl)cc1Oc1cc(F)cc(Br)c1.
What is the InChIKey of N-[[2-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]methyl]propan-2-amine?
The InChIKey is HSMZFSAVKMBYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFNO/c1-10(2)20-9-11-3-4-13(18)7-16(11)21-15-6-12(17)5-14(19)8-15/h3-8,10,20H,9H2,1-2H3.
What are the key properties of N-[[2-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]methyl]propan-2-amine?
N-[[2-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]methyl]propan-2-amine has a molecular weight of 372.67 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]methyl]propan-2-amine is sourced from PubChem (CID 114857583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).