1-(3-bromofuran-2-yl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine

C13H13BrFNOS — CID 66072018

IUPAC1-(3-bromofuran-2-yl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine
SMILESCNC(CSc1ccc(F)cc1)c1occc1Br
InChIInChI=1S/C13H13BrFNOS/c1-16-12(13-11(14)6-7-17-13)8-18-10-4-2-9(15)3-5-10/h2-7,12,16H,8H2,1H3
InChIKeyHKTLMRUJGWZQNY-UHFFFAOYSA-N
MW330.22 g/mol
LogP4.23
Rot. Bonds5

About 1-(3-bromofuran-2-yl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine

1-(3-bromofuran-2-yl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine (PubChem CID 66072018) has the molecular formula C13H13BrFNOS and a molecular weight of 330.22 g/mol. Its IUPAC name is 1-(3-bromofuran-2-yl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine.

Molecular Properties

Compound Name1-(3-bromofuran-2-yl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine
PubChem CID66072018
Molecular FormulaC13H13BrFNOS
Molecular Weight330.22 g/mol
Exact Mass328.99
IUPAC Name1-(3-bromofuran-2-yl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine
SMILESCNC(CSc1ccc(F)cc1)c1occc1Br
InChIInChI=1S/C13H13BrFNOS/c1-16-12(13-11(14)6-7-17-13)8-18-10-4-2-9(15)3-5-10/h2-7,12,16H,8H2,1H3
InChIKeyHKTLMRUJGWZQNY-UHFFFAOYSA-N
XLogP4.23
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-bromofuran-2-yl)-2-(4-bromophenyl)sulfanylethyl]propan-1-amine
CID 66054930
1-(3-bromofuran-2-yl)-N-ethyl-2-(3-fluorophenyl)sulfanylethanamine
CID 66072502
N-[1-(3-bromofuran-2-yl)-2-(4-chlorophenyl)sulfanylethyl]propan-1-amine
CID 66145552
1-(3-bromofuran-2-yl)-N,4-dimethylpentan-1-amine
CID 63943232
2-(4-fluorophenyl)sulfanyl-N-methyl-1-pyrimidin-5-ylethanamine
CID 66071816
1-(4-bromo-1-propylpyrazol-5-yl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine
CID 114656117
1-(3-bromofuran-2-yl)-N,N',N'-trimethylpropane-1,3-diamine
CID 115346309
1-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine
CID 82802933
2-(4-fluorophenyl)sulfanyl-N-methyl-1-(3-methylphenyl)ethanamine
CID 64620706
1-(3-bromofuran-2-yl)-N-methyl-2-(oxolan-2-yl)ethanamine
CID 63943419
N-ethyl-2-(4-fluorophenyl)sulfanyl-1-(furan-3-yl)ethanamine
CID 66065314
2-(4-bromophenyl)sulfanyl-1-(3-fluorophenyl)-N-methylethanamine
CID 66055898

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromofuran-2-yl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine?
The IUPAC name of 1-(3-bromofuran-2-yl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine (CID 66072018) is 1-(3-bromofuran-2-yl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine.
What is the SMILES notation for 1-(3-bromofuran-2-yl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine?
The canonical SMILES for 1-(3-bromofuran-2-yl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine is CNC(CSc1ccc(F)cc1)c1occc1Br.
What is the InChIKey of 1-(3-bromofuran-2-yl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine?
The InChIKey is HKTLMRUJGWZQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNOS/c1-16-12(13-11(14)6-7-17-13)8-18-10-4-2-9(15)3-5-10/h2-7,12,16H,8H2,1H3.
What are the key properties of 1-(3-bromofuran-2-yl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine?
1-(3-bromofuran-2-yl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine has a molecular weight of 330.22 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromofuran-2-yl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine is sourced from PubChem (CID 66072018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).