1-[5-[(3-bromo-5-fluorophenoxy)methyl]furan-2-yl]-N-methylmethanamine

C13H13BrFNO2 — CID 81326085

IUPAC1-[5-[(3-bromo-5-fluorophenoxy)methyl]furan-2-yl]-N-methylmethanamine
SMILESCNCc1ccc(COc2cc(F)cc(Br)c2)o1
InChIInChI=1S/C13H13BrFNO2/c1-16-7-11-2-3-12(18-11)8-17-13-5-9(14)4-10(15)6-13/h2-6,16H,7-8H2,1H3
InChIKeyPKGLHJWXOHCOCQ-UHFFFAOYSA-N
MW314.15 g/mol
LogP3.48
Rot. Bonds5

About 1-[5-[(3-bromo-5-fluorophenoxy)methyl]furan-2-yl]-N-methylmethanamine

1-[5-[(3-bromo-5-fluorophenoxy)methyl]furan-2-yl]-N-methylmethanamine (PubChem CID 81326085) has the molecular formula C13H13BrFNO2 and a molecular weight of 314.15 g/mol. Its IUPAC name is 1-[5-[(3-bromo-5-fluorophenoxy)methyl]furan-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[(3-bromo-5-fluorophenoxy)methyl]furan-2-yl]-N-methylmethanamine
PubChem CID81326085
Molecular FormulaC13H13BrFNO2
Molecular Weight314.15 g/mol
Exact Mass313.01
IUPAC Name1-[5-[(3-bromo-5-fluorophenoxy)methyl]furan-2-yl]-N-methylmethanamine
SMILESCNCc1ccc(COc2cc(F)cc(Br)c2)o1
InChIInChI=1S/C13H13BrFNO2/c1-16-7-11-2-3-12(18-11)8-17-13-5-9(14)4-10(15)6-13/h2-6,16H,7-8H2,1H3
InChIKeyPKGLHJWXOHCOCQ-UHFFFAOYSA-N
XLogP3.48
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[(3,5-difluorophenoxy)methyl]furan-2-yl]-N-methylmethanamine
CID 62783791
1-[5-[(3-bromophenoxy)methyl]furan-2-yl]-N-methylmethanamine
CID 62459188
1-[5-[(3-bromo-5-fluorophenoxy)methyl]-2-methylfuran-3-yl]-N-methylmethanamine
CID 81326004
1-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-N-methylmethanamine
CID 62453412
1-[2-[(3-bromo-5-fluorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 81325621
1-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-N-methylmethanamine
CID 55076921
1-[5-[(5-fluoro-2-methylphenoxy)methyl]furan-2-yl]-N-methylmethanamine
CID 102980972
N-[[5-[(3-bromo-5-fluorophenoxy)methyl]-3-methylfuran-2-yl]methyl]ethanamine
CID 81325778
N-[[5-[(3-bromo-5-fluorophenoxy)methyl]-2-methylfuran-3-yl]methyl]ethanamine
CID 81326086
N-methyl-1-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanamine
CID 62460500
N-methyl-1-[5-[[4-(trifluoromethyl)phenoxy]methyl]furan-2-yl]methanamine
CID 62441293
1-[5-[(3,5-difluorophenoxy)methyl]-2-methylfuran-3-yl]-N-methylmethanamine
CID 62784341

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-bromo-5-fluorophenoxy)methyl]furan-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[(3-bromo-5-fluorophenoxy)methyl]furan-2-yl]-N-methylmethanamine (CID 81326085) is 1-[5-[(3-bromo-5-fluorophenoxy)methyl]furan-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[(3-bromo-5-fluorophenoxy)methyl]furan-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[(3-bromo-5-fluorophenoxy)methyl]furan-2-yl]-N-methylmethanamine is CNCc1ccc(COc2cc(F)cc(Br)c2)o1.
What is the InChIKey of 1-[5-[(3-bromo-5-fluorophenoxy)methyl]furan-2-yl]-N-methylmethanamine?
The InChIKey is PKGLHJWXOHCOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO2/c1-16-7-11-2-3-12(18-11)8-17-13-5-9(14)4-10(15)6-13/h2-6,16H,7-8H2,1H3.
What are the key properties of 1-[5-[(3-bromo-5-fluorophenoxy)methyl]furan-2-yl]-N-methylmethanamine?
1-[5-[(3-bromo-5-fluorophenoxy)methyl]furan-2-yl]-N-methylmethanamine has a molecular weight of 314.15 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-bromo-5-fluorophenoxy)methyl]furan-2-yl]-N-methylmethanamine is sourced from PubChem (CID 81326085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).