N-[2-(5-bromo-2-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine

C14H17BrFN3S — CID 105132035

IUPACN-[2-(5-bromo-2-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(Br)ccc1F)c1snnc1C
InChIInChI=1S/C14H17BrFN3S/c1-3-6-17-13(14-9(2)18-19-20-14)8-10-7-11(15)4-5-12(10)16/h4-5,7,13,17H,3,6,8H2,1-2H3
InChIKeyTXCRVMGZFXKVFF-UHFFFAOYSA-N
MW358.28 g/mol
LogP4.03
Rot. Bonds6

About N-[2-(5-bromo-2-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine

N-[2-(5-bromo-2-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine (PubChem CID 105132035) has the molecular formula C14H17BrFN3S and a molecular weight of 358.28 g/mol. Its IUPAC name is N-[2-(5-bromo-2-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(5-bromo-2-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine
PubChem CID105132035
Molecular FormulaC14H17BrFN3S
Molecular Weight358.28 g/mol
Exact Mass357.03
IUPAC NameN-[2-(5-bromo-2-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(Br)ccc1F)c1snnc1C
InChIInChI=1S/C14H17BrFN3S/c1-3-6-17-13(14-9(2)18-19-20-14)8-10-7-11(15)4-5-12(10)16/h4-5,7,13,17H,3,6,8H2,1-2H3
InChIKeyTXCRVMGZFXKVFF-UHFFFAOYSA-N
XLogP4.03
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromo-2-fluorophenyl)-N-ethyl-1-(4-methylthiadiazol-5-yl)ethanamine
CID 105131942
[2-(5-bromo-2-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]hydrazine
CID 105294843
N-[2-(4-bromo-2-chlorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine
CID 105181752
N-[2-(2,4-dichlorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine
CID 105132701
N-[2-(2-chloro-4-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine
CID 105133333
N-[2-(5-bromo-2-fluorophenyl)-1-pyridin-4-ylethyl]propan-1-amine
CID 62601872
N-[2-(2-bromo-5-methoxyphenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine
CID 105151019
N-[2-(5-bromo-2-fluorophenyl)-1-thiophen-3-ylethyl]propan-1-amine
CID 63412592
N-[2-(5-bromo-2-fluorophenyl)-1-(5-ethylthiophen-2-yl)ethyl]propan-1-amine
CID 115839298
N-[2-(5-bromo-2-fluorophenyl)-1-(2,5-dimethylfuran-3-yl)ethyl]propan-1-amine
CID 115839286
N-[2-(5-bromo-2-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine
CID 107968094
2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(4-methylthiadiazol-5-yl)ethanamine
CID 105136734

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(5-bromo-2-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine (CID 105132035) is N-[2-(5-bromo-2-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(5-bromo-2-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(5-bromo-2-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine is CCCNC(Cc1cc(Br)ccc1F)c1snnc1C.
What is the InChIKey of N-[2-(5-bromo-2-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine?
The InChIKey is TXCRVMGZFXKVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3S/c1-3-6-17-13(14-9(2)18-19-20-14)8-10-7-11(15)4-5-12(10)16/h4-5,7,13,17H,3,6,8H2,1-2H3.
What are the key properties of N-[2-(5-bromo-2-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine?
N-[2-(5-bromo-2-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine has a molecular weight of 358.28 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105132035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).