2-(2-chloro-5-fluorophenyl)-N-ethyl-1-(thiadiazol-4-yl)ethanamine

C12H13ClFN3S — CID 102622713

IUPAC2-(2-chloro-5-fluorophenyl)-N-ethyl-1-(thiadiazol-4-yl)ethanamine
SMILESCCNC(Cc1cc(F)ccc1Cl)c1csnn1
InChIInChI=1S/C12H13ClFN3S/c1-2-15-11(12-7-18-17-16-12)6-8-5-9(14)3-4-10(8)13/h3-5,7,11,15H,2,6H2,1H3
InChIKeyBCWMFOLTXVKJJZ-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.22
Rot. Bonds5

About 2-(2-chloro-5-fluorophenyl)-N-ethyl-1-(thiadiazol-4-yl)ethanamine

2-(2-chloro-5-fluorophenyl)-N-ethyl-1-(thiadiazol-4-yl)ethanamine (PubChem CID 102622713) has the molecular formula C12H13ClFN3S and a molecular weight of 285.78 g/mol. Its IUPAC name is 2-(2-chloro-5-fluorophenyl)-N-ethyl-1-(thiadiazol-4-yl)ethanamine.

Molecular Properties

Compound Name2-(2-chloro-5-fluorophenyl)-N-ethyl-1-(thiadiazol-4-yl)ethanamine
PubChem CID102622713
Molecular FormulaC12H13ClFN3S
Molecular Weight285.78 g/mol
Exact Mass285.05
IUPAC Name2-(2-chloro-5-fluorophenyl)-N-ethyl-1-(thiadiazol-4-yl)ethanamine
SMILESCCNC(Cc1cc(F)ccc1Cl)c1csnn1
InChIInChI=1S/C12H13ClFN3S/c1-2-15-11(12-7-18-17-16-12)6-8-5-9(14)3-4-10(8)13/h3-5,7,11,15H,2,6H2,1H3
InChIKeyBCWMFOLTXVKJJZ-UHFFFAOYSA-N
XLogP3.22
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluorophenyl)-N-ethyl-1-(thiadiazol-4-yl)ethanamine?
The IUPAC name of 2-(2-chloro-5-fluorophenyl)-N-ethyl-1-(thiadiazol-4-yl)ethanamine (CID 102622713) is 2-(2-chloro-5-fluorophenyl)-N-ethyl-1-(thiadiazol-4-yl)ethanamine.
What is the SMILES notation for 2-(2-chloro-5-fluorophenyl)-N-ethyl-1-(thiadiazol-4-yl)ethanamine?
The canonical SMILES for 2-(2-chloro-5-fluorophenyl)-N-ethyl-1-(thiadiazol-4-yl)ethanamine is CCNC(Cc1cc(F)ccc1Cl)c1csnn1.
What is the InChIKey of 2-(2-chloro-5-fluorophenyl)-N-ethyl-1-(thiadiazol-4-yl)ethanamine?
The InChIKey is BCWMFOLTXVKJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3S/c1-2-15-11(12-7-18-17-16-12)6-8-5-9(14)3-4-10(8)13/h3-5,7,11,15H,2,6H2,1H3.
What are the key properties of 2-(2-chloro-5-fluorophenyl)-N-ethyl-1-(thiadiazol-4-yl)ethanamine?
2-(2-chloro-5-fluorophenyl)-N-ethyl-1-(thiadiazol-4-yl)ethanamine has a molecular weight of 285.78 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluorophenyl)-N-ethyl-1-(thiadiazol-4-yl)ethanamine is sourced from PubChem (CID 102622713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).