N-[[4-(4-bromo-2,5-dichlorophenoxy)-3-fluorophenyl]methyl]ethanamine

C15H13BrCl2FNO — CID 107659542

IUPACN-[[4-(4-bromo-2,5-dichlorophenoxy)-3-fluorophenyl]methyl]ethanamine
SMILESCCNCc1ccc(Oc2cc(Cl)c(Br)cc2Cl)c(F)c1
InChIInChI=1S/C15H13BrCl2FNO/c1-2-20-8-9-3-4-14(13(19)5-9)21-15-7-11(17)10(16)6-12(15)18/h3-7,20H,2,8H2,1H3
InChIKeyGKBANADNBDOXPA-UHFFFAOYSA-N
MW393.08 g/mol
LogP5.80
Rot. Bonds5

About N-[[4-(4-bromo-2,5-dichlorophenoxy)-3-fluorophenyl]methyl]ethanamine

N-[[4-(4-bromo-2,5-dichlorophenoxy)-3-fluorophenyl]methyl]ethanamine (PubChem CID 107659542) has the molecular formula C15H13BrCl2FNO and a molecular weight of 393.08 g/mol. Its IUPAC name is N-[[4-(4-bromo-2,5-dichlorophenoxy)-3-fluorophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(4-bromo-2,5-dichlorophenoxy)-3-fluorophenyl]methyl]ethanamine
PubChem CID107659542
Molecular FormulaC15H13BrCl2FNO
Molecular Weight393.08 g/mol
Exact Mass390.95
IUPAC NameN-[[4-(4-bromo-2,5-dichlorophenoxy)-3-fluorophenyl]methyl]ethanamine
SMILESCCNCc1ccc(Oc2cc(Cl)c(Br)cc2Cl)c(F)c1
InChIInChI=1S/C15H13BrCl2FNO/c1-2-20-8-9-3-4-14(13(19)5-9)21-15-7-11(17)10(16)6-12(15)18/h3-7,20H,2,8H2,1H3
InChIKeyGKBANADNBDOXPA-UHFFFAOYSA-N
XLogP5.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.08
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(2,5-dichlorophenoxy)-3-fluorophenyl]methyl]ethanamine
CID 43282679
1-[3-fluoro-4-(2,4,5-trichlorophenoxy)phenyl]-N-methylmethanamine
CID 43282453
N-[[3-fluoro-4-(2-methoxy-4-methylphenoxy)phenyl]methyl]ethanamine
CID 43282260
N-[[4-(3-bromophenoxy)-3-fluorophenyl]methyl]ethanamine
CID 43283217
[4-[4-(ethylaminomethyl)-2-fluorophenoxy]phenyl]methanol
CID 61228377
N-[[3-fluoro-4-(4-methoxyphenoxy)phenyl]methyl]ethanamine
CID 43283372
N-[[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]methyl]ethanamine
CID 107686830
N-[[4-(2-bromo-4-chlorophenoxy)-3,5-difluorophenyl]methyl]ethanamine
CID 63552010
N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]ethanamine
CID 105406870
N-[[3-chloro-4-(5-fluoro-2-methylphenoxy)phenyl]methyl]ethanamine
CID 102990193
4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide
CID 107658125
1-[3-(4-bromo-2,5-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine
CID 107659517

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromo-2,5-dichlorophenoxy)-3-fluorophenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(4-bromo-2,5-dichlorophenoxy)-3-fluorophenyl]methyl]ethanamine (CID 107659542) is N-[[4-(4-bromo-2,5-dichlorophenoxy)-3-fluorophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(4-bromo-2,5-dichlorophenoxy)-3-fluorophenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(4-bromo-2,5-dichlorophenoxy)-3-fluorophenyl]methyl]ethanamine is CCNCc1ccc(Oc2cc(Cl)c(Br)cc2Cl)c(F)c1.
What is the InChIKey of N-[[4-(4-bromo-2,5-dichlorophenoxy)-3-fluorophenyl]methyl]ethanamine?
The InChIKey is GKBANADNBDOXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2FNO/c1-2-20-8-9-3-4-14(13(19)5-9)21-15-7-11(17)10(16)6-12(15)18/h3-7,20H,2,8H2,1H3.
What are the key properties of N-[[4-(4-bromo-2,5-dichlorophenoxy)-3-fluorophenyl]methyl]ethanamine?
N-[[4-(4-bromo-2,5-dichlorophenoxy)-3-fluorophenyl]methyl]ethanamine has a molecular weight of 393.08 g/mol, XLogP of 5.80, 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-2,5-dichlorophenoxy)-3-fluorophenyl]methyl]ethanamine is sourced from PubChem (CID 107659542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).