N-[1,2,5-thiadiazol-3-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine

C13H14F3N3S — CID 105141468

IUPACN-[1,2,5-thiadiazol-3-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCCCNC(c1cccc(C(F)(F)F)c1)c1cnsn1
InChIInChI=1S/C13H14F3N3S/c1-2-6-17-12(11-8-18-20-19-11)9-4-3-5-10(7-9)13(14,15)16/h3-5,7-8,12,17H,2,6H2,1H3
InChIKeyFQNPXMWISGQRPG-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.65
Rot. Bonds5

About N-[1,2,5-thiadiazol-3-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine

N-[1,2,5-thiadiazol-3-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine (PubChem CID 105141468) has the molecular formula C13H14F3N3S and a molecular weight of 301.34 g/mol. Its IUPAC name is N-[1,2,5-thiadiazol-3-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[1,2,5-thiadiazol-3-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
PubChem CID105141468
Molecular FormulaC13H14F3N3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC NameN-[1,2,5-thiadiazol-3-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCCCNC(c1cccc(C(F)(F)F)c1)c1cnsn1
InChIInChI=1S/C13H14F3N3S/c1-2-6-17-12(11-8-18-20-19-11)9-4-3-5-10(7-9)13(14,15)16/h3-5,7-8,12,17H,2,6H2,1H3
InChIKeyFQNPXMWISGQRPG-UHFFFAOYSA-N
XLogP3.65
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1,2,5-thiadiazol-3-yl-[3-(trifluoromethyl)phenyl]methyl]hydrazine
CID 105301323
N-[thiadiazol-4-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 105141421
N-[naphthalen-2-yl(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine
CID 105141684
N-[(5-methylfuran-3-yl)-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 115850651
N-[quinolin-3-yl(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine
CID 105097727
N-[furan-3-yl(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine
CID 105146718
N-[(7-fluoro-1-benzofuran-2-yl)-(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine
CID 105186506
N-[2,3-dihydro-1-benzofuran-5-yl(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine
CID 105180181
3-methyl-N-propyl-1-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 60819147
N-[quinolin-8-yl(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine
CID 105172512
N-[(7-chloro-1-benzofuran-2-yl)-(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine
CID 105186994
N-propyl-2-[3-(trifluoromethyl)phenyl]hexan-3-amine
CID 83050807

Frequently Asked Questions

What is the IUPAC name of N-[1,2,5-thiadiazol-3-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[1,2,5-thiadiazol-3-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine (CID 105141468) is N-[1,2,5-thiadiazol-3-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[1,2,5-thiadiazol-3-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[1,2,5-thiadiazol-3-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine is CCCNC(c1cccc(C(F)(F)F)c1)c1cnsn1.
What is the InChIKey of N-[1,2,5-thiadiazol-3-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The InChIKey is FQNPXMWISGQRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3S/c1-2-6-17-12(11-8-18-20-19-11)9-4-3-5-10(7-9)13(14,15)16/h3-5,7-8,12,17H,2,6H2,1H3.
What are the key properties of N-[1,2,5-thiadiazol-3-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
N-[1,2,5-thiadiazol-3-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine has a molecular weight of 301.34 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,2,5-thiadiazol-3-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 105141468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).