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

C13H15ClFN3S — CID 102866789

IUPACN-[2-(3-chloro-2-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(Cl)c1F)c1csnn1
InChIInChI=1S/C13H15ClFN3S/c1-2-6-16-11(12-8-19-18-17-12)7-9-4-3-5-10(14)13(9)15/h3-5,8,11,16H,2,6-7H2,1H3
InChIKeySAMKSOWXSGCRCE-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.61
Rot. Bonds6

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

N-[2-(3-chloro-2-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine (PubChem CID 102866789) has the molecular formula C13H15ClFN3S and a molecular weight of 299.80 g/mol. Its IUPAC name is N-[2-(3-chloro-2-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-chloro-2-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine
PubChem CID102866789
Molecular FormulaC13H15ClFN3S
Molecular Weight299.80 g/mol
Exact Mass299.07
IUPAC NameN-[2-(3-chloro-2-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(Cl)c1F)c1csnn1
InChIInChI=1S/C13H15ClFN3S/c1-2-6-16-11(12-8-19-18-17-12)7-9-4-3-5-10(14)13(9)15/h3-5,8,11,16H,2,6-7H2,1H3
InChIKeySAMKSOWXSGCRCE-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-(3-chlorophenyl)-N-[(5-chlorothiadiazol-4-yl)methyl]-N-methylmethanamine
CID 47013665
N-[(3-chlorophenyl)methyl]-N-[(5-chlorothiadiazol-4-yl)methyl]propan-2-amine
CID 52274516
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
(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
4-chloro-N-(thiadiazol-4-ylmethyl)-2-(trifluoromethyl)aniline
CID 43663868

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-2-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-chloro-2-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine (CID 102866789) is N-[2-(3-chloro-2-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-chloro-2-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-chloro-2-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine is CCCNC(Cc1cccc(Cl)c1F)c1csnn1.
What is the InChIKey of N-[2-(3-chloro-2-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine?
The InChIKey is SAMKSOWXSGCRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3S/c1-2-6-16-11(12-8-19-18-17-12)7-9-4-3-5-10(14)13(9)15/h3-5,8,11,16H,2,6-7H2,1H3.
What are the key properties of N-[2-(3-chloro-2-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine?
N-[2-(3-chloro-2-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-(3-chloro-2-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 102866789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).