N-[2-(3-bromo-4-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine

C13H15BrFN3S — CID 105111380

IUPACN-[2-(3-bromo-4-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(Br)c1)c1csnn1
InChIInChI=1S/C13H15BrFN3S/c1-2-5-16-12(13-8-19-18-17-13)7-9-3-4-11(15)10(14)6-9/h3-4,6,8,12,16H,2,5,7H2,1H3
InChIKeyISEGYGIXFXGCHD-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.72
Rot. Bonds6

About N-[2-(3-bromo-4-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine

N-[2-(3-bromo-4-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine (PubChem CID 105111380) has the molecular formula C13H15BrFN3S and a molecular weight of 344.25 g/mol. Its IUPAC name is N-[2-(3-bromo-4-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromo-4-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine
PubChem CID105111380
Molecular FormulaC13H15BrFN3S
Molecular Weight344.25 g/mol
Exact Mass343.02
IUPAC NameN-[2-(3-bromo-4-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(Br)c1)c1csnn1
InChIInChI=1S/C13H15BrFN3S/c1-2-5-16-12(13-8-19-18-17-13)7-9-3-4-11(15)10(14)6-9/h3-4,6,8,12,16H,2,5,7H2,1H3
InChIKeyISEGYGIXFXGCHD-UHFFFAOYSA-N
XLogP3.72
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-iodophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine
CID 105151873
N-[2-(3-bromo-4-fluorophenyl)-1-(thiadiazol-5-yl)ethyl]propan-1-amine
CID 105111613
2-(3,4-difluorophenyl)-N-methyl-1-(thiadiazol-4-yl)ethanamine
CID 105175945
N-[2-(3-bromo-4-fluorophenyl)-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 63414506
N-[2-(3-bromo-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 115818291
N-propyl-1-(thiadiazol-4-yl)propan-1-amine
CID 105078585
N-[2-(3-bromo-4-fluorophenyl)-1-(3-methylfuran-2-yl)ethyl]propan-1-amine
CID 104805826
2-(3-bromo-4-fluorophenyl)-N-ethyl-1-(4-propylthiadiazol-5-yl)ethanamine
CID 105111357
N-[2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 102803108
N-[2-(3-bromo-4-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 105111304
N-[2-(3,4-difluorophenyl)-1-(1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 82922563
2-(3,4-dimethylphenyl)-N-methyl-1-(thiadiazol-4-yl)ethanamine
CID 105109451

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromo-4-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine (CID 105111380) is N-[2-(3-bromo-4-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromo-4-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromo-4-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(F)c(Br)c1)c1csnn1.
What is the InChIKey of N-[2-(3-bromo-4-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine?
The InChIKey is ISEGYGIXFXGCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3S/c1-2-5-16-12(13-8-19-18-17-13)7-9-3-4-11(15)10(14)6-9/h3-4,6,8,12,16H,2,5,7H2,1H3.
What are the key properties of N-[2-(3-bromo-4-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine?
N-[2-(3-bromo-4-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine has a molecular weight of 344.25 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105111380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).