N-[thiadiazol-4-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine

C13H14F3N3S — CID 105142581

IUPACN-[thiadiazol-4-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCCCNC(c1ccc(C(F)(F)F)cc1)c1csnn1
InChIInChI=1S/C13H14F3N3S/c1-2-7-17-12(11-8-20-19-18-11)9-3-5-10(6-4-9)13(14,15)16/h3-6,8,12,17H,2,7H2,1H3
InChIKeyOPUVPKMVDWAOJZ-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.65
Rot. Bonds5

About N-[thiadiazol-4-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine

N-[thiadiazol-4-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine (PubChem CID 105142581) has the molecular formula C13H14F3N3S and a molecular weight of 301.34 g/mol. Its IUPAC name is N-[thiadiazol-4-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[thiadiazol-4-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
PubChem CID105142581
Molecular FormulaC13H14F3N3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC NameN-[thiadiazol-4-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCCCNC(c1ccc(C(F)(F)F)cc1)c1csnn1
InChIInChI=1S/C13H14F3N3S/c1-2-7-17-12(11-8-20-19-18-11)9-3-5-10(6-4-9)13(14,15)16/h3-6,8,12,17H,2,7H2,1H3
InChIKeyOPUVPKMVDWAOJZ-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

N-[thiadiazol-4-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 105141421
N-[(4-fluorophenyl)-(thiadiazol-4-yl)methyl]propan-1-amine
CID 105087955
N-[(4-methoxyphenyl)-(thiadiazol-4-yl)methyl]propan-1-amine
CID 105095117
N-[naphthalen-2-yl(thiadiazol-4-yl)methyl]propan-1-amine
CID 105141634
N-[(4-methyl-1,3-thiazol-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 61330841
N-[pyrimidin-4-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 63987510
N-[quinolin-6-yl(thiadiazol-4-yl)methyl]propan-1-amine
CID 105172339
N-[(1-ethylimidazol-2-yl)-(thiadiazol-4-yl)methyl]propan-1-amine
CID 65216299
N-[1H-1,2,4-triazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 65360853
N-propyl-1-(thiadiazol-4-yl)propan-1-amine
CID 105078585
N-[(3-methylimidazol-4-yl)-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 82887724
N-[(5-fluoro-1-benzofuran-2-yl)-(thiadiazol-4-yl)methyl]propan-1-amine
CID 105185786

Frequently Asked Questions

What is the IUPAC name of N-[thiadiazol-4-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[thiadiazol-4-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine (CID 105142581) is N-[thiadiazol-4-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[thiadiazol-4-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[thiadiazol-4-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine is CCCNC(c1ccc(C(F)(F)F)cc1)c1csnn1.
What is the InChIKey of N-[thiadiazol-4-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The InChIKey is OPUVPKMVDWAOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3S/c1-2-7-17-12(11-8-20-19-18-11)9-3-5-10(6-4-9)13(14,15)16/h3-6,8,12,17H,2,7H2,1H3.
What are the key properties of N-[thiadiazol-4-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine?
N-[thiadiazol-4-yl-[4-(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-[thiadiazol-4-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 105142581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).