N-[2-(2-chloro-5-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine

C13H15ClFN3S — CID 102623023

IUPACN-[2-(2-chloro-5-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(F)ccc1Cl)c1csnn1
InChIInChI=1S/C13H15ClFN3S/c1-2-5-16-12(13-8-19-18-17-13)7-9-6-10(15)3-4-11(9)14/h3-4,6,8,12,16H,2,5,7H2,1H3
InChIKeyZBKQFHUTFVOUIW-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.61
Rot. Bonds6

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

N-[2-(2-chloro-5-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine (PubChem CID 102623023) has the molecular formula C13H15ClFN3S and a molecular weight of 299.80 g/mol. Its IUPAC name is N-[2-(2-chloro-5-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chloro-5-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine
PubChem CID102623023
Molecular FormulaC13H15ClFN3S
Molecular Weight299.80 g/mol
Exact Mass299.07
IUPAC NameN-[2-(2-chloro-5-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(F)ccc1Cl)c1csnn1
InChIInChI=1S/C13H15ClFN3S/c1-2-5-16-12(13-8-19-18-17-13)7-9-6-10(15)3-4-11(9)14/h3-4,6,8,12,16H,2,5,7H2,1H3
InChIKeyZBKQFHUTFVOUIW-UHFFFAOYSA-N
XLogP3.61
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]methanamine
CID 25189824
1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]ethanamine
CID 25189555
(1R)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]ethanamine
CID 25189556
(1S)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]ethanamine
CID 25189557
1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine
CID 25189623
1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]-1-phenylmethanamine
CID 25189624
2-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]propan-2-amine
CID 57659806
(1S)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine
CID 130290785
(2E,4Z,6Z)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]octa-2,4,6-trien-1-amine
CID 135225016
1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]-2-methylpropan-1-amine
CID 25189625
N-[(5-chlorothiadiazol-4-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine
CID 43408737
2-(4-fluorophenyl)-N-(thiadiazol-4-ylmethyl)ethanamine
CID 43663827

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-5-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-chloro-5-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine (CID 102623023) is N-[2-(2-chloro-5-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-chloro-5-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-chloro-5-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine is CCCNC(Cc1cc(F)ccc1Cl)c1csnn1.
What is the InChIKey of N-[2-(2-chloro-5-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine?
The InChIKey is ZBKQFHUTFVOUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3S/c1-2-5-16-12(13-8-19-18-17-13)7-9-6-10(15)3-4-11(9)14/h3-4,6,8,12,16H,2,5,7H2,1H3.
What are the key properties of N-[2-(2-chloro-5-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine?
N-[2-(2-chloro-5-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine has a molecular weight of 299.80 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-5-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 102623023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).