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

C14H11BrCl2FNO — CID 107656471

IUPAC[3-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-fluorophenyl]methanamine
SMILESNCc1cc(F)cc(COc2cc(Cl)c(Br)cc2Cl)c1
InChIInChI=1S/C14H11BrCl2FNO/c15-11-4-13(17)14(5-12(11)16)20-7-9-1-8(6-19)2-10(18)3-9/h1-5H,6-7,19H2
InChIKeyLEJQTOJCDLZACT-UHFFFAOYSA-N
MW379.06 g/mol
LogP4.93
Rot. Bonds4

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

[3-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-fluorophenyl]methanamine (PubChem CID 107656471) has the molecular formula C14H11BrCl2FNO and a molecular weight of 379.06 g/mol. Its IUPAC name is [3-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-fluorophenyl]methanamine.

Molecular Properties

Compound Name[3-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-fluorophenyl]methanamine
PubChem CID107656471
Molecular FormulaC14H11BrCl2FNO
Molecular Weight379.06 g/mol
Exact Mass376.94
IUPAC Name[3-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-fluorophenyl]methanamine
SMILESNCc1cc(F)cc(COc2cc(Cl)c(Br)cc2Cl)c1
InChIInChI=1S/C14H11BrCl2FNO/c15-11-4-13(17)14(5-12(11)16)20-7-9-1-8(6-19)2-10(18)3-9/h1-5H,6-7,19H2
InChIKeyLEJQTOJCDLZACT-UHFFFAOYSA-N
XLogP4.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.06
LogP ≤ 54.93
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

[3-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methanamine
CID 107656486
[3-(4-bromo-2,5-dichlorophenoxy)-5-fluorophenyl]methanamine
CID 107655084
[2-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-fluorophenyl]methanamine
CID 107656480
[3-[(5-bromo-2-methylphenoxy)methyl]-5-fluorophenyl]methanamine
CID 107283553
3-(4-bromo-2,5-dichlorophenoxy)propan-1-amine
CID 107656499
[3-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluorophenyl]methanamine
CID 107722883
[2-[(3-bromo-5-fluorophenyl)methoxy]-6-chlorophenyl]methanamine
CID 114318396
4-[(3-bromo-5-fluorophenyl)methoxy]-3-chloroaniline
CID 79705494
3-chloro-4-[(3,5-difluorophenyl)methoxy]aniline
CID 86037311
1-bromo-3-[(2,4-dichlorophenoxy)methyl]-5-fluorobenzene
CID 79701275
1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 107661048
5-(4-bromo-2,5-dichlorophenoxy)pentan-1-amine
CID 107656497

Frequently Asked Questions

What is the IUPAC name of [3-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-fluorophenyl]methanamine?
The IUPAC name of [3-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-fluorophenyl]methanamine (CID 107656471) is [3-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-fluorophenyl]methanamine.
What is the SMILES notation for [3-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-fluorophenyl]methanamine?
The canonical SMILES for [3-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-fluorophenyl]methanamine is NCc1cc(F)cc(COc2cc(Cl)c(Br)cc2Cl)c1.
What is the InChIKey of [3-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-fluorophenyl]methanamine?
The InChIKey is LEJQTOJCDLZACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl2FNO/c15-11-4-13(17)14(5-12(11)16)20-7-9-1-8(6-19)2-10(18)3-9/h1-5H,6-7,19H2.
What are the key properties of [3-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-fluorophenyl]methanamine?
[3-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-fluorophenyl]methanamine has a molecular weight of 379.06 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-fluorophenyl]methanamine is sourced from PubChem (CID 107656471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).