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

C14H15BrFNO2 — CID 81326004

IUPAC1-[5-[(3-bromo-5-fluorophenoxy)methyl]-2-methylfuran-3-yl]-N-methylmethanamine
SMILESCNCc1cc(COc2cc(F)cc(Br)c2)oc1C
InChIInChI=1S/C14H15BrFNO2/c1-9-10(7-17-2)3-14(19-9)8-18-13-5-11(15)4-12(16)6-13/h3-6,17H,7-8H2,1-2H3
InChIKeyPXFNSCMSXZTDQW-UHFFFAOYSA-N
MW328.18 g/mol
LogP3.79
Rot. Bonds5

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

1-[5-[(3-bromo-5-fluorophenoxy)methyl]-2-methylfuran-3-yl]-N-methylmethanamine (PubChem CID 81326004) has the molecular formula C14H15BrFNO2 and a molecular weight of 328.18 g/mol. Its IUPAC name is 1-[5-[(3-bromo-5-fluorophenoxy)methyl]-2-methylfuran-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[(3-bromo-5-fluorophenoxy)methyl]-2-methylfuran-3-yl]-N-methylmethanamine
PubChem CID81326004
Molecular FormulaC14H15BrFNO2
Molecular Weight328.18 g/mol
Exact Mass327.03
IUPAC Name1-[5-[(3-bromo-5-fluorophenoxy)methyl]-2-methylfuran-3-yl]-N-methylmethanamine
SMILESCNCc1cc(COc2cc(F)cc(Br)c2)oc1C
InChIInChI=1S/C14H15BrFNO2/c1-9-10(7-17-2)3-14(19-9)8-18-13-5-11(15)4-12(16)6-13/h3-6,17H,7-8H2,1-2H3
InChIKeyPXFNSCMSXZTDQW-UHFFFAOYSA-N
XLogP3.79
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[(3,5-difluorophenoxy)methyl]-2-methylfuran-3-yl]-N-methylmethanamine
CID 62784341
N-[[5-[(3-bromo-5-fluorophenoxy)methyl]-2-methylfuran-3-yl]methyl]ethanamine
CID 81326086
1-[5-[(3-bromo-5-fluorophenoxy)methyl]furan-2-yl]-N-methylmethanamine
CID 81326085
N-[[5-[(3-bromo-5-fluorophenoxy)methyl]-3-methylfuran-2-yl]methyl]ethanamine
CID 81325778
1-[2-[(3-bromo-5-fluorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 81325621
1-[5-[(3-ethoxyphenoxy)methyl]-2-methylfuran-3-yl]-N-methylmethanamine
CID 62442170
1-[4-[(4-bromophenoxy)methyl]-5-methylfuran-2-yl]-N-methylmethanamine
CID 62454585
1-[5-[(3,5-difluorophenoxy)methyl]furan-2-yl]-N-methylmethanamine
CID 62783791
N-methyl-1-[2-methyl-5-(3,3,3-trifluoropropoxymethyl)furan-3-yl]methanamine
CID 82956639
N-methyl-1-[2-methyl-5-[(2-methylphenoxy)methyl]furan-3-yl]methanamine
CID 62453604
1-[5-[(2,5-dimethylphenoxy)methyl]-2-methylfuran-3-yl]-N-methylmethanamine
CID 62453040
1-[5-(2,2-difluoroethoxymethyl)-2-methylfuran-3-yl]-N-methylmethanamine
CID 82006511

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-bromo-5-fluorophenoxy)methyl]-2-methylfuran-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[(3-bromo-5-fluorophenoxy)methyl]-2-methylfuran-3-yl]-N-methylmethanamine (CID 81326004) is 1-[5-[(3-bromo-5-fluorophenoxy)methyl]-2-methylfuran-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[(3-bromo-5-fluorophenoxy)methyl]-2-methylfuran-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[(3-bromo-5-fluorophenoxy)methyl]-2-methylfuran-3-yl]-N-methylmethanamine is CNCc1cc(COc2cc(F)cc(Br)c2)oc1C.
What is the InChIKey of 1-[5-[(3-bromo-5-fluorophenoxy)methyl]-2-methylfuran-3-yl]-N-methylmethanamine?
The InChIKey is PXFNSCMSXZTDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO2/c1-9-10(7-17-2)3-14(19-9)8-18-13-5-11(15)4-12(16)6-13/h3-6,17H,7-8H2,1-2H3.
What are the key properties of 1-[5-[(3-bromo-5-fluorophenoxy)methyl]-2-methylfuran-3-yl]-N-methylmethanamine?
1-[5-[(3-bromo-5-fluorophenoxy)methyl]-2-methylfuran-3-yl]-N-methylmethanamine has a molecular weight of 328.18 g/mol, XLogP of 3.79, 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]-2-methylfuran-3-yl]-N-methylmethanamine is sourced from PubChem (CID 81326004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).