2-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine

C10H9ClFN3S — CID 80502983

IUPAC2-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
SMILESNCCc1nnc(-c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C10H9ClFN3S/c11-7-5-6(1-2-8(7)12)10-15-14-9(16-10)3-4-13/h1-2,5H,3-4,13H2
InChIKeyPJQFYCKUIBWEOP-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.50
Rot. Bonds3

About 2-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine

2-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine (PubChem CID 80502983) has the molecular formula C10H9ClFN3S and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
PubChem CID80502983
Molecular FormulaC10H9ClFN3S
Molecular Weight257.72 g/mol
Exact Mass257.02
IUPAC Name2-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
SMILESNCCc1nnc(-c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C10H9ClFN3S/c11-7-5-6(1-2-8(7)12)10-15-14-9(16-10)3-4-13/h1-2,5H,3-4,13H2
InChIKeyPJQFYCKUIBWEOP-UHFFFAOYSA-N
XLogP2.50
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(4-chloro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 82360112
N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine
CID 82877115
N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 82877116
N-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 82878882
2-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 79205794
2-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 81488182
2-[5-(5-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 104786715
2-(2-chloroethyl)-5-(3-chloro-4-iodophenyl)-1,3,4-thiadiazole
CID 103213271
2-[4-(3-chloro-4-fluorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]ethanamine
CID 82106779
5-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-methoxyphenol
CID 79732174
2-[4-(3-chloro-4-fluorophenyl)phenyl]ethanamine
CID 68867415
N-[2-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]cyclopropanamine
CID 107995167

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine (CID 80502983) is 2-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine.
What is the SMILES notation for 2-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The canonical SMILES for 2-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine is NCCc1nnc(-c2ccc(F)c(Cl)c2)s1.
What is the InChIKey of 2-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The InChIKey is PJQFYCKUIBWEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3S/c11-7-5-6(1-2-8(7)12)10-15-14-9(16-10)3-4-13/h1-2,5H,3-4,13H2.
What are the key properties of 2-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
2-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine has a molecular weight of 257.72 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine is sourced from PubChem (CID 80502983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).