[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]methanamine

C14H13BrFNO — CID 22688648

IUPAC[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]methanamine
SMILESNCc1ccccc1COc1ccc(F)cc1Br
InChIInChI=1S/C14H13BrFNO/c15-13-7-12(16)5-6-14(13)18-9-11-4-2-1-3-10(11)8-17/h1-7H,8-9,17H2
InChIKeyNAYPVPCTQGOYON-UHFFFAOYSA-N
MW310.17 g/mol
LogP3.63
Rot. Bonds4

About [2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]methanamine

[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]methanamine (PubChem CID 22688648) has the molecular formula C14H13BrFNO and a molecular weight of 310.17 g/mol. Its IUPAC name is [2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]methanamine
PubChem CID22688648
Molecular FormulaC14H13BrFNO
Molecular Weight310.17 g/mol
Exact Mass309.02
IUPAC Name[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]methanamine
SMILESNCc1ccccc1COc1ccc(F)cc1Br
InChIInChI=1S/C14H13BrFNO/c15-13-7-12(16)5-6-14(13)18-9-11-4-2-1-3-10(11)8-17/h1-7H,8-9,17H2
InChIKeyNAYPVPCTQGOYON-UHFFFAOYSA-N
XLogP3.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]methanamine?
The IUPAC name of [2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]methanamine (CID 22688648) is [2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]methanamine.
What is the SMILES notation for [2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]methanamine?
The canonical SMILES for [2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]methanamine is NCc1ccccc1COc1ccc(F)cc1Br.
What is the InChIKey of [2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]methanamine?
The InChIKey is NAYPVPCTQGOYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO/c15-13-7-12(16)5-6-14(13)18-9-11-4-2-1-3-10(11)8-17/h1-7H,8-9,17H2.
What are the key properties of [2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]methanamine?
[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]methanamine has a molecular weight of 310.17 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]methanamine is sourced from PubChem (CID 22688648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).