1-(3-bromo-4-fluorophenyl)-N-methyl-2-thiophen-3-ylethanamine

C13H13BrFNS — CID 82808675

IUPAC1-(3-bromo-4-fluorophenyl)-N-methyl-2-thiophen-3-ylethanamine
SMILESCNC(Cc1ccsc1)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H13BrFNS/c1-16-13(6-9-4-5-17-8-9)10-2-3-12(15)11(14)7-10/h2-5,7-8,13,16H,6H2,1H3
InChIKeyAPDBNDPFISNZOP-UHFFFAOYSA-N
MW314.22 g/mol
LogP4.15
Rot. Bonds4

About 1-(3-bromo-4-fluorophenyl)-N-methyl-2-thiophen-3-ylethanamine

1-(3-bromo-4-fluorophenyl)-N-methyl-2-thiophen-3-ylethanamine (PubChem CID 82808675) has the molecular formula C13H13BrFNS and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-methyl-2-thiophen-3-ylethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-methyl-2-thiophen-3-ylethanamine
PubChem CID82808675
Molecular FormulaC13H13BrFNS
Molecular Weight314.22 g/mol
Exact Mass312.99
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-methyl-2-thiophen-3-ylethanamine
SMILESCNC(Cc1ccsc1)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H13BrFNS/c1-16-13(6-9-4-5-17-8-9)10-2-3-12(15)11(14)7-10/h2-5,7-8,13,16H,6H2,1H3
InChIKeyAPDBNDPFISNZOP-UHFFFAOYSA-N
XLogP4.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-3-fluorophenyl)-N-methyl-2-thiophen-3-ylethanamine
CID 114024608
1-(3-bromo-4-fluorophenyl)-2-thiophen-3-ylethanol
CID 65148445
3-[2-bromo-2-(3-bromo-4-fluorophenyl)ethyl]thiophene
CID 107958002
1-(3,4-dichlorophenyl)-N-methyl-2-thiophen-3-ylethanamine
CID 61078368
2-(3-bromo-4-fluorophenyl)-1-(3-bromo-4-methoxyphenyl)-N-methylethanamine
CID 115818823
1-(3-bromo-4-fluorophenyl)-N-(2-thiophen-3-ylethyl)ethanamine
CID 54952781
1-(4-bromo-3-fluorophenyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 63527917
2-(3-bromo-4-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 115818343
2-(3-bromo-4-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylethanamine
CID 115818417
1-(3-bromo-4-fluorophenyl)-2-(2,5-dimethylphenyl)-N-methylethanamine
CID 79746440
N-methyl-1-(2-methylquinolin-6-yl)-2-thiophen-3-ylethanamine
CID 105172214
1-(3-bromo-4-fluorophenyl)-3-ethyl-N-methylpentan-1-amine
CID 82922196

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-methyl-2-thiophen-3-ylethanamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-methyl-2-thiophen-3-ylethanamine (CID 82808675) is 1-(3-bromo-4-fluorophenyl)-N-methyl-2-thiophen-3-ylethanamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-methyl-2-thiophen-3-ylethanamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-methyl-2-thiophen-3-ylethanamine is CNC(Cc1ccsc1)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-methyl-2-thiophen-3-ylethanamine?
The InChIKey is APDBNDPFISNZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNS/c1-16-13(6-9-4-5-17-8-9)10-2-3-12(15)11(14)7-10/h2-5,7-8,13,16H,6H2,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-methyl-2-thiophen-3-ylethanamine?
1-(3-bromo-4-fluorophenyl)-N-methyl-2-thiophen-3-ylethanamine has a molecular weight of 314.22 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-methyl-2-thiophen-3-ylethanamine is sourced from PubChem (CID 82808675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).